REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1el3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 S N 1.113 116.775 115.700 -0.064 0.000 2.527 2 S HA 0.191 4.679 4.470 0.031 0.000 0.222 2 S C 0.744 175.336 174.600 -0.013 0.000 0.985 2 S CA 0.669 58.820 58.200 -0.080 0.000 0.921 2 S CB -0.059 62.981 63.200 -0.268 0.000 0.772 2 S HN 0.703 nan 8.310 nan 0.000 0.529 3 R N -0.347 120.136 120.500 -0.028 0.000 2.795 3 R HA 0.641 4.999 4.340 0.031 0.000 0.275 3 R C -1.936 174.333 176.300 -0.051 0.000 0.981 3 R CA -0.911 55.161 56.100 -0.045 0.000 0.917 3 R CB 1.508 31.779 30.300 -0.049 0.000 1.202 3 R HN 0.218 nan 8.270 nan 0.000 0.469 4 L N 2.258 123.433 121.223 -0.080 0.000 2.334 4 L HA 0.422 4.781 4.340 0.031 0.000 0.276 4 L C -0.912 175.918 176.870 -0.067 0.000 1.014 4 L CA -0.708 54.091 54.840 -0.069 0.000 0.815 4 L CB 1.716 43.731 42.059 -0.073 0.000 1.268 4 L HN 0.516 nan 8.230 nan 0.000 0.428 5 L N 4.804 126.001 121.223 -0.042 0.000 2.360 5 L HA 0.212 4.570 4.340 0.031 0.000 0.276 5 L C -0.601 176.257 176.870 -0.020 0.000 1.121 5 L CA -0.379 54.447 54.840 -0.025 0.000 0.845 5 L CB 1.098 43.147 42.059 -0.017 0.000 1.143 5 L HN 0.541 nan 8.230 nan 0.000 0.452 6 L N 4.358 125.580 121.223 -0.001 0.000 2.387 6 L HA 0.222 4.581 4.340 0.031 0.000 0.266 6 L C 1.537 178.419 176.870 0.021 0.000 1.059 6 L CA 0.078 54.927 54.840 0.015 0.000 0.801 6 L CB 1.081 43.171 42.059 0.051 0.000 1.223 6 L HN 0.605 nan 8.230 nan 0.000 0.456 7 N N 0.110 118.826 118.700 0.027 0.000 2.571 7 N HA -0.116 4.643 4.740 0.031 0.000 0.189 7 N C 0.211 175.747 175.510 0.044 0.000 1.154 7 N CA 0.427 53.496 53.050 0.031 0.000 0.907 7 N CB -0.166 38.341 38.487 0.033 0.000 0.977 7 N HN 0.670 nan 8.380 nan 0.000 0.449 8 N N 0.020 118.746 118.700 0.042 0.000 2.236 8 N HA 0.082 4.841 4.740 0.031 0.000 0.196 8 N C 1.141 176.664 175.510 0.022 0.000 1.114 8 N CA 0.616 53.685 53.050 0.032 0.000 0.859 8 N CB 0.307 38.800 38.487 0.009 0.000 0.982 8 N HN 0.331 nan 8.380 nan 0.000 0.493 9 G N -0.737 108.078 108.800 0.025 0.000 2.195 9 G HA2 -0.180 3.799 3.960 0.031 0.000 0.246 9 G HA3 -0.180 3.799 3.960 0.031 0.000 0.246 9 G C 0.215 175.131 174.900 0.026 0.000 0.984 9 G CA 0.194 45.305 45.100 0.019 0.000 0.633 9 G HN 0.813 nan 8.290 nan 0.000 0.525 10 A N 0.141 122.990 122.820 0.047 0.000 2.279 10 A HA 0.725 5.064 4.320 0.031 0.000 0.303 10 A C 0.334 177.966 177.584 0.080 0.000 1.108 10 A CA -0.235 51.852 52.037 0.083 0.000 0.830 10 A CB 0.662 19.747 19.000 0.141 0.000 1.106 10 A HN 0.261 nan 8.150 nan 0.000 0.493 11 K N 1.297 121.745 120.400 0.079 0.000 2.185 11 K HA 0.417 4.756 4.320 0.031 0.000 0.269 11 K C -0.957 175.600 176.600 -0.072 0.000 0.987 11 K CA -0.134 56.157 56.287 0.006 0.000 0.865 11 K CB 1.807 34.309 32.500 0.004 0.000 1.090 11 K HN 0.795 nan 8.250 nan 0.000 0.450 12 M N 4.522 123.949 119.600 -0.288 0.000 2.227 12 M HA 0.316 4.815 4.480 0.031 0.000 0.335 12 M C -2.557 173.468 176.300 -0.458 0.000 1.053 12 M CA -1.970 52.848 55.300 -0.804 0.000 0.973 12 M CB 1.703 33.704 32.600 -0.999 0.000 1.623 12 M HN 0.140 nan 8.290 nan 0.000 0.434 13 P HA 0.009 nan 4.420 nan 0.000 0.263 13 P C 0.596 177.917 177.300 0.035 0.000 1.195 13 P CA 0.160 63.228 63.100 -0.054 0.000 0.762 13 P CB 0.081 31.843 31.700 0.104 0.000 0.799 14 I N 0.994 121.602 120.570 0.062 0.000 2.916 14 I HA 0.006 4.194 4.170 0.031 0.000 0.267 14 I C 0.340 176.528 176.117 0.119 0.000 1.263 14 I CA 1.078 62.421 61.300 0.072 0.000 1.471 14 I CB -0.184 37.843 38.000 0.044 0.000 1.089 14 I HN 0.102 nan 8.210 nan 0.000 0.468 15 L N 2.017 123.347 121.223 0.179 0.000 2.349 15 L HA 0.867 5.226 4.340 0.031 0.000 0.278 15 L C -0.135 176.855 176.870 0.200 0.000 0.996 15 L CA -0.253 54.671 54.840 0.140 0.000 0.825 15 L CB 1.316 43.417 42.059 0.069 0.000 1.243 15 L HN 0.131 nan 8.230 nan 0.000 0.412 16 G N 3.628 112.463 108.800 0.058 0.000 2.730 16 G HA2 0.573 4.552 3.960 0.031 0.000 0.289 16 G HA3 0.573 4.552 3.960 0.031 0.000 0.289 16 G C -2.035 172.948 174.900 0.138 0.000 1.341 16 G CA -0.763 44.264 45.100 -0.123 0.000 0.932 16 G HN 0.626 nan 8.290 nan 0.000 0.481 17 L N 1.119 122.399 121.223 0.094 0.000 2.282 17 L HA 0.740 5.098 4.340 0.031 0.000 0.288 17 L C 0.718 177.593 176.870 0.007 0.000 1.033 17 L CA -0.263 54.582 54.840 0.007 0.000 0.807 17 L CB 1.096 43.019 42.059 -0.226 0.000 1.209 17 L HN 0.663 nan 8.230 nan 0.000 0.423 18 G N 1.775 110.598 108.800 0.037 0.000 2.476 18 G HA2 0.431 4.409 3.960 0.031 0.000 0.269 18 G HA3 0.431 4.409 3.960 0.031 0.000 0.269 18 G C 0.370 175.303 174.900 0.054 0.000 1.195 18 G CA 0.286 45.432 45.100 0.077 0.000 0.843 18 G HN 0.796 nan 8.290 nan 0.000 0.545 19 T N -2.722 111.889 114.554 0.096 0.000 3.111 19 T HA 0.071 4.439 4.350 0.031 0.000 0.284 19 T C 0.037 174.693 174.700 -0.073 0.000 0.983 19 T CA -0.533 61.604 62.100 0.062 0.000 0.900 19 T CB -0.103 68.867 68.868 0.171 0.000 1.132 19 T HN 0.452 nan 8.240 nan 0.000 0.531 20 W N 3.636 124.594 121.300 -0.570 0.000 2.253 20 W HA 0.461 5.142 4.660 0.035 0.000 0.322 20 W C 0.544 176.823 176.519 -0.400 0.000 1.342 20 W CA -0.547 56.226 57.345 -0.953 0.000 1.218 20 W CB 0.139 29.001 29.460 -0.997 0.000 1.205 20 W HN 0.402 nan 8.180 nan 0.000 0.551 21 K N 2.128 122.230 120.400 -0.496 0.000 3.553 21 K HA -0.180 4.158 4.320 0.031 0.000 0.303 21 K C 0.199 176.645 176.600 -0.257 0.000 1.327 21 K CA 1.058 57.042 56.287 -0.505 0.000 0.983 21 K CB -1.798 30.203 32.500 -0.832 0.000 1.275 21 K HN 0.381 nan 8.250 nan 0.000 0.453 22 S N 2.465 118.069 115.700 -0.159 0.000 2.430 22 S HA 0.231 4.720 4.470 0.031 0.000 0.282 22 S C -2.227 172.345 174.600 -0.047 0.000 1.186 22 S CA -0.931 57.214 58.200 -0.091 0.000 1.060 22 S CB 0.697 63.865 63.200 -0.053 0.000 0.966 22 S HN -0.003 nan 8.310 nan 0.000 0.501 23 P HA 0.078 nan 4.420 nan 0.000 0.265 23 P C -1.937 175.361 177.300 -0.004 0.000 1.187 23 P CA -1.084 62.001 63.100 -0.025 0.000 0.766 23 P CB 0.000 31.680 31.700 -0.034 0.000 0.820 24 P HA -0.141 nan 4.420 nan 0.000 0.218 24 P C 1.393 178.699 177.300 0.010 0.000 1.148 24 P CA 1.793 64.905 63.100 0.021 0.000 0.822 24 P CB -0.293 31.424 31.700 0.028 0.000 0.784 25 G N -1.193 107.608 108.800 0.002 0.000 2.848 25 G HA2 -0.137 3.842 3.960 0.031 0.000 0.208 25 G HA3 -0.137 3.842 3.960 0.031 0.000 0.208 25 G C 1.247 176.142 174.900 -0.009 0.000 1.152 25 G CA 0.290 45.388 45.100 -0.002 0.000 0.789 25 G HN 0.328 nan 8.290 nan 0.000 0.531 26 Q N -1.229 118.563 119.800 -0.013 0.000 2.288 26 Q HA 0.222 4.581 4.340 0.031 0.000 0.256 26 Q C 2.153 178.139 176.000 -0.022 0.000 0.835 26 Q CA -0.168 55.623 55.803 -0.020 0.000 0.958 26 Q CB 0.568 29.289 28.738 -0.029 0.000 1.125 26 Q HN 0.207 nan 8.270 nan 0.000 0.513 27 V N 0.906 120.811 119.914 -0.015 0.000 2.490 27 V HA -0.239 3.900 4.120 0.031 0.000 0.250 27 V C 1.782 177.868 176.094 -0.013 0.000 1.061 27 V CA 2.344 64.636 62.300 -0.013 0.000 1.064 27 V CB -0.200 31.628 31.823 0.008 0.000 0.670 27 V HN 0.426 nan 8.190 nan 0.000 0.461 28 T N -0.324 114.226 114.554 -0.007 0.000 2.708 28 T HA -0.216 4.153 4.350 0.031 0.000 0.266 28 T C 1.786 176.475 174.700 -0.018 0.000 1.037 28 T CA 1.880 63.975 62.100 -0.008 0.000 1.146 28 T CB -0.221 68.645 68.868 -0.003 0.000 0.865 28 T HN 0.703 nan 8.240 nan 0.000 0.435 29 E N 0.828 121.015 120.200 -0.020 0.000 2.106 29 E HA -0.085 4.284 4.350 0.031 0.000 0.192 29 E C 2.393 178.969 176.600 -0.039 0.000 0.984 29 E CA 0.874 57.258 56.400 -0.025 0.000 0.806 29 E CB -0.177 29.510 29.700 -0.022 0.000 0.750 29 E HN 0.458 nan 8.360 nan 0.000 0.458 30 A N 0.647 123.438 122.820 -0.047 0.000 1.877 30 A HA -0.148 4.191 4.320 0.031 0.000 0.216 30 A C 2.396 179.919 177.584 -0.101 0.000 1.186 30 A CA 1.577 53.569 52.037 -0.074 0.000 0.620 30 A CB -0.726 18.229 19.000 -0.074 0.000 0.822 30 A HN 0.226 nan 8.150 nan 0.000 0.443 31 V N 0.195 120.063 119.914 -0.077 0.000 2.427 31 V HA -0.236 3.903 4.120 0.031 0.000 0.248 31 V C 2.433 178.488 176.094 -0.065 0.000 1.051 31 V CA 2.168 64.421 62.300 -0.079 0.000 1.048 31 V CB -0.638 31.164 31.823 -0.035 0.000 0.666 31 V HN 0.508 nan 8.190 nan 0.000 0.456 32 K N -0.239 120.134 120.400 -0.045 0.000 2.057 32 K HA -0.115 4.224 4.320 0.031 0.000 0.207 32 K C 2.121 178.697 176.600 -0.039 0.000 1.049 32 K CA 1.329 57.596 56.287 -0.033 0.000 0.931 32 K CB -0.388 32.098 32.500 -0.023 0.000 0.714 32 K HN 0.337 nan 8.250 nan 0.000 0.440 33 V N 1.435 121.319 119.914 -0.050 0.000 2.358 33 V HA -0.234 3.905 4.120 0.031 0.000 0.246 33 V C 2.374 178.430 176.094 -0.063 0.000 1.047 33 V CA 1.915 64.187 62.300 -0.046 0.000 1.035 33 V CB -0.584 31.213 31.823 -0.044 0.000 0.658 33 V HN 0.337 nan 8.190 nan 0.000 0.452 34 A N 0.045 122.784 122.820 -0.136 0.000 1.883 34 A HA -0.206 4.132 4.320 0.031 0.000 0.217 34 A C 2.174 179.746 177.584 -0.020 0.000 1.186 34 A CA 2.070 53.972 52.037 -0.226 0.000 0.624 34 A CB -0.569 18.090 19.000 -0.568 0.000 0.822 34 A HN 0.495 nan 8.150 nan 0.000 0.444 35 I N -0.158 120.397 120.570 -0.026 0.000 2.226 35 I HA -0.248 3.941 4.170 0.031 0.000 0.245 35 I C 1.860 177.966 176.117 -0.018 0.000 1.100 35 I CA 1.495 62.800 61.300 0.007 0.000 1.374 35 I CB -0.451 37.553 38.000 0.007 0.000 1.057 35 I HN 0.248 nan 8.210 nan 0.000 0.413 36 D N 0.357 120.743 120.400 -0.023 0.000 2.149 36 D HA -0.139 4.520 4.640 0.031 0.000 0.198 36 D C 2.212 178.486 176.300 -0.043 0.000 0.990 36 D CA 1.148 55.134 54.000 -0.024 0.000 0.839 36 D CB -0.161 40.629 40.800 -0.016 0.000 0.948 36 D HN 0.145 nan 8.370 nan 0.000 0.460 37 V N -0.921 118.958 119.914 -0.059 0.000 3.041 37 V HA 0.153 4.292 4.120 0.031 0.000 0.260 37 V C 1.811 177.684 176.094 -0.369 0.000 1.105 37 V CA 1.317 63.548 62.300 -0.114 0.000 1.125 37 V CB 0.434 32.240 31.823 -0.027 0.000 0.730 37 V HN 0.453 nan 8.190 nan 0.000 0.479 38 G N -2.064 106.504 108.800 -0.385 0.000 2.485 38 G HA2 -0.181 3.798 3.960 0.031 0.000 0.181 38 G HA3 -0.181 3.798 3.960 0.031 0.000 0.181 38 G C -0.073 174.523 174.900 -0.507 0.000 0.999 38 G CA -0.500 44.266 45.100 -0.556 0.000 0.721 38 G HN 0.339 nan 8.290 nan 0.000 0.486 39 Y N 1.285 121.271 120.300 -0.524 0.000 2.610 39 Y HA 0.495 5.063 4.550 0.031 0.000 0.332 39 Y C 1.730 177.645 175.900 0.025 0.000 1.201 39 Y CA 0.375 58.410 58.100 -0.108 0.000 1.465 39 Y CB 0.664 39.097 38.460 -0.045 0.000 1.283 39 Y HN -0.002 nan 8.280 nan 0.000 0.563 40 R N 1.099 121.774 120.500 0.292 0.000 2.541 40 R HA 0.070 4.429 4.340 0.031 0.000 0.332 40 R C -0.742 175.765 176.300 0.345 0.000 0.951 40 R CA -0.093 56.155 56.100 0.246 0.000 1.136 40 R CB 0.109 30.523 30.300 0.191 0.000 1.449 40 R HN 0.777 nan 8.270 nan 0.000 0.531 41 H N 0.627 119.858 119.070 0.269 0.000 2.658 41 H HA 0.427 5.001 4.556 0.031 0.000 0.337 41 H C -0.968 174.519 175.328 0.264 0.000 1.009 41 H CA -0.624 55.595 56.048 0.286 0.000 1.231 41 H CB 1.187 31.082 29.762 0.221 0.000 1.508 41 H HN -0.184 nan 8.280 nan 0.000 0.517 42 I N 4.318 125.166 120.570 0.463 0.000 2.465 42 I HA 0.117 4.306 4.170 0.031 0.000 0.291 42 I C -0.425 175.867 176.117 0.292 0.000 1.014 42 I CA -0.582 60.861 61.300 0.238 0.000 1.093 42 I CB 1.529 39.624 38.000 0.158 0.000 1.267 42 I HN 0.731 nan 8.210 nan 0.000 0.431 43 D N 5.280 125.792 120.400 0.185 0.000 2.329 43 D HA 0.541 5.199 4.640 0.031 0.000 0.232 43 D C -0.724 175.724 176.300 0.247 0.000 1.088 43 D CA 0.079 54.219 54.000 0.233 0.000 0.835 43 D CB 0.961 41.879 40.800 0.197 0.000 1.078 43 D HN 0.537 nan 8.370 nan 0.000 0.495 44 C N 2.649 122.066 119.300 0.195 0.000 3.028 44 C HA 1.058 5.537 4.460 0.031 0.000 0.338 44 C C -0.402 174.514 174.990 -0.123 0.000 1.366 44 C CA -0.712 58.402 59.018 0.160 0.000 1.610 44 C CB 0.893 28.700 27.740 0.112 0.000 2.063 44 C HN 0.794 nan 8.230 nan 0.000 0.463 45 A N -1.040 121.545 122.820 -0.391 0.000 2.582 45 A HA 0.569 4.908 4.320 0.031 0.000 0.297 45 A C -0.141 177.230 177.584 -0.355 0.000 1.059 45 A CA -0.225 51.457 52.037 -0.591 0.000 0.705 45 A CB 0.101 18.304 19.000 -1.329 0.000 1.279 45 A HN 1.102 nan 8.150 nan 0.000 0.404 46 H N 1.729 120.679 119.070 -0.201 0.000 2.387 46 H HA -0.098 4.477 4.556 0.032 0.000 0.299 46 H C 1.556 176.754 175.328 -0.216 0.000 1.090 46 H CA 3.040 59.019 56.048 -0.115 0.000 1.332 46 H CB 0.320 30.055 29.762 -0.045 0.000 1.386 46 H HN 0.496 nan 8.280 nan 0.000 0.516 47 V N 0.270 119.856 119.914 -0.548 0.000 2.867 47 V HA -0.211 3.928 4.120 0.031 0.000 0.260 47 V C 1.214 177.162 176.094 -0.243 0.000 1.099 47 V CA 1.331 63.083 62.300 -0.912 0.000 1.122 47 V CB -0.825 30.164 31.823 -1.390 0.000 0.708 47 V HN 0.522 nan 8.190 nan 0.000 0.490 48 Y N 0.121 120.357 120.300 -0.107 0.000 2.516 48 Y HA 0.101 4.671 4.550 0.033 0.000 0.291 48 Y C 1.801 177.739 175.900 0.063 0.000 1.131 48 Y CA -0.151 57.997 58.100 0.080 0.000 1.281 48 Y CB -0.860 37.690 38.460 0.150 0.000 1.013 48 Y HN 0.460 nan 8.280 nan 0.000 0.554 49 Q N 0.226 120.098 119.800 0.121 0.000 2.494 49 Q HA -0.289 4.070 4.340 0.031 0.000 0.266 49 Q C 0.064 176.130 176.000 0.109 0.000 1.053 49 Q CA 1.012 56.871 55.803 0.094 0.000 1.029 49 Q CB -2.292 26.528 28.738 0.137 0.000 1.423 49 Q HN 0.884 nan 8.270 nan 0.000 0.516 50 N N -2.461 116.318 118.700 0.132 0.000 2.232 50 N HA 0.123 4.882 4.740 0.031 0.000 0.240 50 N C 0.480 176.052 175.510 0.103 0.000 1.307 50 N CA -0.422 52.694 53.050 0.111 0.000 0.859 50 N CB 0.493 39.050 38.487 0.117 0.000 1.260 50 N HN 0.102 nan 8.380 nan 0.000 0.501 51 E N 1.152 121.413 120.200 0.102 0.000 2.153 51 E HA -0.179 4.190 4.350 0.031 0.000 0.194 51 E C 1.195 177.833 176.600 0.063 0.000 0.988 51 E CA 0.909 57.361 56.400 0.086 0.000 0.811 51 E CB -0.020 29.735 29.700 0.091 0.000 0.746 51 E HN 0.366 nan 8.360 nan 0.000 0.466 52 N N 1.206 119.943 118.700 0.063 0.000 2.142 52 N HA -0.171 4.588 4.740 0.031 0.000 0.186 52 N C 1.461 176.992 175.510 0.035 0.000 1.023 52 N CA 1.294 54.371 53.050 0.045 0.000 0.852 52 N CB 0.114 38.629 38.487 0.047 0.000 0.998 52 N HN 0.017 nan 8.380 nan 0.000 0.424 53 E N -0.663 119.561 120.200 0.039 0.000 2.152 53 E HA -0.025 4.344 4.350 0.031 0.000 0.192 53 E C 1.990 178.605 176.600 0.025 0.000 0.983 53 E CA 0.480 56.898 56.400 0.029 0.000 0.818 53 E CB -0.137 29.581 29.700 0.030 0.000 0.758 53 E HN 0.122 nan 8.360 nan 0.000 0.467 54 V N 0.339 120.275 119.914 0.037 0.000 2.358 54 V HA -0.172 3.967 4.120 0.031 0.000 0.246 54 V C 2.218 178.324 176.094 0.019 0.000 1.047 54 V CA 1.964 64.284 62.300 0.033 0.000 1.035 54 V CB -0.943 30.913 31.823 0.056 0.000 0.658 54 V HN 0.440 nan 8.190 nan 0.000 0.452 55 G N -0.317 108.493 108.800 0.017 0.000 2.432 55 G HA2 -0.198 3.781 3.960 0.031 0.000 0.219 55 G HA3 -0.198 3.781 3.960 0.031 0.000 0.219 55 G C 1.656 176.555 174.900 -0.002 0.000 1.135 55 G CA 1.184 46.285 45.100 0.001 0.000 0.767 55 G HN 0.389 nan 8.290 nan 0.000 0.550 56 V N 1.427 121.343 119.914 0.003 0.000 2.343 56 V HA -0.142 3.996 4.120 0.031 0.000 0.247 56 V C 3.302 179.394 176.094 -0.002 0.000 1.051 56 V CA 2.021 64.322 62.300 0.001 0.000 1.036 56 V CB -0.798 31.027 31.823 0.004 0.000 0.654 56 V HN 0.480 nan 8.190 nan 0.000 0.451 57 A N -0.046 122.773 122.820 -0.002 0.000 1.877 57 A HA -0.163 4.175 4.320 0.031 0.000 0.216 57 A C 2.179 179.759 177.584 -0.006 0.000 1.186 57 A CA 1.905 53.939 52.037 -0.005 0.000 0.620 57 A CB -0.528 18.468 19.000 -0.008 0.000 0.822 57 A HN 0.497 nan 8.150 nan 0.000 0.443 58 I N -0.696 119.871 120.570 -0.006 0.000 2.179 58 I HA -0.280 3.909 4.170 0.031 0.000 0.242 58 I C 2.769 178.878 176.117 -0.014 0.000 1.088 58 I CA 1.270 62.565 61.300 -0.009 0.000 1.357 58 I CB -0.389 37.602 38.000 -0.016 0.000 1.051 58 I HN 0.320 nan 8.210 nan 0.000 0.409 59 Q N 0.618 120.409 119.800 -0.016 0.000 2.084 59 Q HA -0.229 4.130 4.340 0.031 0.000 0.202 59 Q C 2.076 178.070 176.000 -0.010 0.000 0.978 59 Q CA 1.596 57.390 55.803 -0.016 0.000 0.844 59 Q CB -0.258 28.471 28.738 -0.015 0.000 0.898 59 Q HN 0.564 nan 8.270 nan 0.000 0.426 60 E N -0.005 120.191 120.200 -0.008 0.000 2.077 60 E HA -0.150 4.219 4.350 0.031 0.000 0.193 60 E C 1.896 178.493 176.600 -0.005 0.000 0.989 60 E CA 0.729 57.126 56.400 -0.006 0.000 0.800 60 E CB 0.206 29.903 29.700 -0.005 0.000 0.746 60 E HN 0.080 nan 8.360 nan 0.000 0.452 61 K N 0.359 120.756 120.400 -0.005 0.000 2.155 61 K HA -0.060 4.279 4.320 0.031 0.000 0.203 61 K C 2.137 178.736 176.600 -0.001 0.000 1.052 61 K CA 0.589 56.875 56.287 -0.003 0.000 0.948 61 K CB -0.133 32.366 32.500 -0.001 0.000 0.728 61 K HN 0.211 nan 8.250 nan 0.000 0.448 62 L N 0.344 121.565 121.223 -0.004 0.000 2.072 62 L HA -0.063 4.296 4.340 0.031 0.000 0.205 62 L C 2.784 179.652 176.870 -0.002 0.000 1.079 62 L CA 0.997 55.834 54.840 -0.004 0.000 0.752 62 L CB -0.344 41.709 42.059 -0.010 0.000 0.906 62 L HN 0.143 nan 8.230 nan 0.000 0.436 63 R N 0.668 121.165 120.500 -0.004 0.000 2.096 63 R HA -0.179 4.180 4.340 0.031 0.000 0.235 63 R C 1.839 178.138 176.300 -0.001 0.000 1.127 63 R CA 1.526 57.624 56.100 -0.003 0.000 0.968 63 R CB -0.066 30.232 30.300 -0.004 0.000 0.861 63 R HN 0.418 nan 8.270 nan 0.000 0.440 64 E N 0.211 120.410 120.200 -0.001 0.000 2.427 64 E HA -0.120 4.248 4.350 0.031 0.000 0.196 64 E C 0.002 176.603 176.600 0.001 0.000 1.028 64 E CA 0.180 56.579 56.400 -0.000 0.000 0.864 64 E CB 0.235 29.934 29.700 -0.001 0.000 0.813 64 E HN 0.308 nan 8.360 nan 0.000 0.514 65 Q N -1.035 118.766 119.800 0.002 0.000 2.502 65 Q HA -0.188 4.171 4.340 0.031 0.000 0.273 65 Q C 0.654 176.657 176.000 0.005 0.000 1.127 65 Q CA 0.039 55.844 55.803 0.004 0.000 0.952 65 Q CB -1.431 27.309 28.738 0.004 0.000 1.333 65 Q HN 0.157 nan 8.270 nan 0.000 0.494 66 V N -1.289 118.628 119.914 0.004 0.000 2.788 66 V HA -0.014 4.125 4.120 0.031 0.000 0.251 66 V C 0.871 176.970 176.094 0.008 0.000 1.068 66 V CA 1.526 63.829 62.300 0.004 0.000 1.090 66 V CB 0.584 32.408 31.823 0.002 0.000 0.710 66 V HN 0.387 nan 8.190 nan 0.000 0.467 67 V N -3.561 116.359 119.914 0.011 0.000 3.188 67 V HA 0.578 4.717 4.120 0.031 0.000 0.305 67 V C -1.002 175.103 176.094 0.017 0.000 1.232 67 V CA -1.394 60.916 62.300 0.017 0.000 1.043 67 V CB 2.209 34.046 31.823 0.024 0.000 1.068 67 V HN 0.040 nan 8.190 nan 0.000 0.439 68 K N 0.311 120.725 120.400 0.023 0.000 2.118 68 K HA 0.544 4.883 4.320 0.031 0.000 0.254 68 K C 0.681 177.298 176.600 0.029 0.000 0.961 68 K CA -0.970 55.332 56.287 0.024 0.000 0.876 68 K CB 2.088 34.605 32.500 0.028 0.000 1.077 68 K HN 0.769 nan 8.250 nan 0.000 0.440 69 R N 2.072 122.587 120.500 0.025 0.000 2.091 69 R HA -0.174 4.185 4.340 0.031 0.000 0.238 69 R C 1.569 177.905 176.300 0.059 0.000 1.136 69 R CA 2.129 58.239 56.100 0.017 0.000 0.959 69 R CB -0.199 30.107 30.300 0.011 0.000 0.856 69 R HN 0.732 nan 8.270 nan 0.000 0.437 70 E N 0.380 120.633 120.200 0.089 0.000 2.333 70 E HA -0.208 4.161 4.350 0.031 0.000 0.198 70 E C 0.970 177.628 176.600 0.097 0.000 1.007 70 E CA 1.365 57.830 56.400 0.109 0.000 0.845 70 E CB -0.195 29.552 29.700 0.079 0.000 0.766 70 E HN 0.615 nan 8.360 nan 0.000 0.507 71 E N 0.513 120.761 120.200 0.079 0.000 2.385 71 E HA 0.151 4.520 4.350 0.031 0.000 0.194 71 E C 0.532 177.201 176.600 0.114 0.000 1.013 71 E CA -0.075 56.376 56.400 0.086 0.000 0.866 71 E CB 0.285 30.022 29.700 0.063 0.000 0.832 71 E HN 0.210 nan 8.360 nan 0.000 0.500 72 L N 0.629 121.913 121.223 0.102 0.000 2.379 72 L HA 0.329 4.688 4.340 0.031 0.000 0.269 72 L C -0.534 176.432 176.870 0.161 0.000 1.084 72 L CA -0.656 54.259 54.840 0.124 0.000 0.802 72 L CB 0.799 42.892 42.059 0.058 0.000 1.175 72 L HN -0.035 nan 8.230 nan 0.000 0.448 73 F N 3.754 123.738 119.950 0.057 0.000 2.532 73 F HA 0.459 5.005 4.527 0.031 0.000 0.365 73 F C -0.573 175.256 175.800 0.047 0.000 1.112 73 F CA -0.662 57.349 58.000 0.017 0.000 1.082 73 F CB 0.657 39.624 39.000 -0.056 0.000 1.319 73 F HN 0.080 nan 8.300 nan 0.000 0.457 74 I N 6.645 127.151 120.570 -0.107 0.000 2.336 74 I HA 0.408 4.597 4.170 0.031 0.000 0.292 74 I C -0.387 175.705 176.117 -0.042 0.000 0.991 74 I CA -0.886 60.410 61.300 -0.006 0.000 1.227 74 I CB 1.187 39.138 38.000 -0.081 0.000 1.366 74 I HN 0.128 nan 8.210 nan 0.000 0.466 75 V N 5.131 125.122 119.914 0.128 0.000 2.555 75 V HA 0.656 4.795 4.120 0.031 0.000 0.302 75 V C 0.108 176.272 176.094 0.117 0.000 1.038 75 V CA -0.404 61.977 62.300 0.134 0.000 0.887 75 V CB 1.980 33.962 31.823 0.265 0.000 0.991 75 V HN 0.890 nan 8.190 nan 0.000 0.434 76 S N 3.180 118.955 115.700 0.125 0.000 2.732 76 S HA 0.784 5.273 4.470 0.031 0.000 0.293 76 S C -1.424 173.188 174.600 0.019 0.000 1.159 76 S CA -0.818 57.447 58.200 0.110 0.000 0.847 76 S CB 2.027 65.340 63.200 0.189 0.000 1.169 76 S HN 0.733 nan 8.310 nan 0.000 0.501 77 K N 1.058 121.395 120.400 -0.104 0.000 2.464 77 K HA 0.477 4.816 4.320 0.031 0.000 0.253 77 K C -1.622 174.829 176.600 -0.248 0.000 0.933 77 K CA -0.812 55.267 56.287 -0.347 0.000 0.801 77 K CB 1.958 34.182 32.500 -0.460 0.000 1.271 77 K HN 0.434 nan 8.250 nan 0.000 0.430 78 L N 3.106 124.045 121.223 -0.473 0.000 2.313 78 L HA 0.234 4.593 4.340 0.031 0.000 0.282 78 L C -0.296 176.705 176.870 0.218 0.000 1.092 78 L CA -0.033 54.724 54.840 -0.138 0.000 0.831 78 L CB 0.262 42.162 42.059 -0.265 0.000 1.159 78 L HN 0.646 nan 8.230 nan 0.000 0.442 79 W N 5.809 127.221 121.300 0.187 0.000 2.126 79 W HA 0.082 4.767 4.660 0.042 0.000 0.346 79 W C 0.865 177.456 176.519 0.120 0.000 1.279 79 W CA -0.938 56.500 57.345 0.154 0.000 1.259 79 W CB 1.242 30.781 29.460 0.131 0.000 1.133 79 W HN 0.685 nan 8.180 nan 0.000 0.592 80 C N 1.337 119.664 119.300 -1.623 0.000 2.409 80 C HA -0.201 4.278 4.460 0.031 0.000 0.284 80 C C 2.430 176.829 174.990 -0.985 0.000 1.354 80 C CA 1.757 59.797 59.018 -1.631 0.000 1.787 80 C CB -1.921 24.073 27.740 -2.910 0.000 1.900 80 C HN 0.737 nan 8.230 nan 0.000 0.520 81 T N -3.348 110.834 114.554 -0.621 0.000 3.148 81 T HA 0.030 4.399 4.350 0.031 0.000 0.253 81 T C 0.506 174.960 174.700 -0.410 0.000 1.134 81 T CA 0.627 62.511 62.100 -0.360 0.000 1.051 81 T CB -0.514 68.218 68.868 -0.226 0.000 0.959 81 T HN 0.625 nan 8.240 nan 0.000 0.525 82 Y N -0.343 120.000 120.300 0.072 0.000 2.716 82 Y HA 0.424 4.992 4.550 0.030 0.000 0.260 82 Y C 1.707 177.697 175.900 0.150 0.000 1.141 82 Y CA -1.327 56.845 58.100 0.120 0.000 1.168 82 Y CB -0.421 38.115 38.460 0.127 0.000 1.189 82 Y HN 0.385 nan 8.280 nan 0.000 0.549 83 H N 0.202 119.295 119.070 0.037 0.000 2.524 83 H HA 0.001 4.567 4.556 0.018 0.000 0.282 83 H C 0.164 175.524 175.328 0.054 0.000 1.016 83 H CA 0.254 56.319 56.048 0.027 0.000 1.270 83 H CB 0.542 30.285 29.762 -0.031 0.000 1.394 83 H HN 0.423 nan 8.280 nan 0.000 0.568 84 E N 1.594 121.897 120.200 0.172 0.000 2.414 84 E HA -0.052 4.316 4.350 0.031 0.000 0.263 84 E C 0.757 177.415 176.600 0.096 0.000 1.000 84 E CA -0.069 56.400 56.400 0.115 0.000 0.914 84 E CB 1.145 30.902 29.700 0.095 0.000 0.948 84 E HN 0.280 nan 8.360 nan 0.000 0.444 85 K N 1.976 122.418 120.400 0.070 0.000 2.089 85 K HA -0.201 4.138 4.320 0.031 0.000 0.210 85 K C 1.859 178.488 176.600 0.048 0.000 1.048 85 K CA 1.718 58.035 56.287 0.050 0.000 0.926 85 K CB -0.219 32.305 32.500 0.040 0.000 0.714 85 K HN 0.675 nan 8.250 nan 0.000 0.448 86 G N -0.414 108.418 108.800 0.055 0.000 2.848 86 G HA2 -0.058 3.921 3.960 0.031 0.000 0.208 86 G HA3 -0.058 3.921 3.960 0.031 0.000 0.208 86 G C 1.066 176.007 174.900 0.069 0.000 1.152 86 G CA 0.163 45.294 45.100 0.051 0.000 0.789 86 G HN 0.142 nan 8.290 nan 0.000 0.531 87 L N -0.222 121.062 121.223 0.102 0.000 2.638 87 L HA 0.166 4.525 4.340 0.031 0.000 0.232 87 L C 2.433 179.381 176.870 0.131 0.000 1.099 87 L CA -0.158 54.774 54.840 0.152 0.000 0.883 87 L CB 0.352 42.564 42.059 0.254 0.000 1.136 87 L HN -0.010 nan 8.230 nan 0.000 0.492 88 V N 0.801 120.772 119.914 0.096 0.000 2.261 88 V HA -0.325 3.814 4.120 0.031 0.000 0.246 88 V C 2.596 178.700 176.094 0.017 0.000 1.047 88 V CA 2.153 64.497 62.300 0.072 0.000 1.015 88 V CB -0.418 31.433 31.823 0.048 0.000 0.642 88 V HN 0.441 nan 8.190 nan 0.000 0.446 89 K N 0.229 120.622 120.400 -0.012 0.000 2.063 89 K HA -0.158 4.181 4.320 0.031 0.000 0.208 89 K C 2.144 178.695 176.600 -0.082 0.000 1.048 89 K CA 1.748 58.000 56.287 -0.057 0.000 0.928 89 K CB -0.668 31.805 32.500 -0.046 0.000 0.713 89 K HN 0.484 nan 8.250 nan 0.000 0.442 90 G N 0.142 108.909 108.800 -0.055 0.000 2.422 90 G HA2 -0.242 3.736 3.960 0.031 0.000 0.218 90 G HA3 -0.242 3.736 3.960 0.031 0.000 0.218 90 G C 1.536 176.339 174.900 -0.161 0.000 1.146 90 G CA 0.859 45.915 45.100 -0.074 0.000 0.769 90 G HN 0.447 nan 8.290 nan 0.000 0.547 91 A N -0.176 122.509 122.820 -0.224 0.000 1.898 91 A HA -0.075 4.264 4.320 0.031 0.000 0.216 91 A C 2.562 179.977 177.584 -0.281 0.000 1.181 91 A CA 1.724 53.492 52.037 -0.447 0.000 0.620 91 A CB -1.133 17.524 19.000 -0.571 0.000 0.819 91 A HN 0.496 nan 8.150 nan 0.000 0.442 92 C N -0.478 118.695 119.300 -0.213 0.000 2.446 92 C HA -0.101 4.378 4.460 0.031 0.000 0.277 92 C C 2.756 177.564 174.990 -0.303 0.000 1.275 92 C CA 1.513 60.292 59.018 -0.399 0.000 1.727 92 C CB -1.403 25.999 27.740 -0.564 0.000 2.010 92 C HN 0.679 nan 8.230 nan 0.000 0.486 93 Q N 0.255 119.926 119.800 -0.214 0.000 2.119 93 Q HA -0.204 4.155 4.340 0.031 0.000 0.201 93 Q C 2.179 178.098 176.000 -0.135 0.000 0.972 93 Q CA 1.688 57.397 55.803 -0.157 0.000 0.847 93 Q CB -0.183 28.487 28.738 -0.113 0.000 0.903 93 Q HN 0.564 nan 8.270 nan 0.000 0.433 94 K N 0.542 120.849 120.400 -0.155 0.000 2.057 94 K HA -0.093 4.245 4.320 0.031 0.000 0.207 94 K C 1.922 178.468 176.600 -0.090 0.000 1.049 94 K CA 1.786 57.999 56.287 -0.124 0.000 0.931 94 K CB -0.566 31.815 32.500 -0.199 0.000 0.714 94 K HN -0.008 nan 8.250 nan 0.000 0.440 95 T N 1.136 115.618 114.554 -0.121 0.000 2.746 95 T HA -0.040 4.329 4.350 0.031 0.000 0.267 95 T C 1.646 176.301 174.700 -0.074 0.000 1.039 95 T CA 1.451 63.517 62.100 -0.056 0.000 1.142 95 T CB -0.171 68.669 68.868 -0.046 0.000 0.866 95 T HN 0.133 nan 8.240 nan 0.000 0.444 96 L N 0.587 121.735 121.223 -0.125 0.000 2.093 96 L HA -0.076 4.283 4.340 0.031 0.000 0.208 96 L C 2.824 179.647 176.870 -0.079 0.000 1.085 96 L CA 0.971 55.739 54.840 -0.119 0.000 0.755 96 L CB -0.479 41.495 42.059 -0.141 0.000 0.904 96 L HN 0.273 nan 8.230 nan 0.000 0.435 97 S N -0.331 115.331 115.700 -0.064 0.000 2.368 97 S HA -0.192 4.297 4.470 0.031 0.000 0.224 97 S C 1.627 176.216 174.600 -0.019 0.000 1.029 97 S CA 1.562 59.739 58.200 -0.038 0.000 0.988 97 S CB -0.132 63.049 63.200 -0.031 0.000 0.838 97 S HN 0.387 nan 8.310 nan 0.000 0.462 98 D N 1.226 121.623 120.400 -0.004 0.000 2.117 98 D HA 0.002 4.661 4.640 0.031 0.000 0.198 98 D C 1.837 178.141 176.300 0.006 0.000 0.982 98 D CA 0.927 54.939 54.000 0.020 0.000 0.828 98 D CB -0.377 40.458 40.800 0.058 0.000 0.967 98 D HN 0.389 nan 8.370 nan 0.000 0.464 99 L N -0.121 121.095 121.223 -0.011 0.000 2.465 99 L HA 0.006 4.365 4.340 0.031 0.000 0.224 99 L C 0.407 177.252 176.870 -0.041 0.000 1.145 99 L CA 0.330 55.156 54.840 -0.024 0.000 0.834 99 L CB -0.268 41.766 42.059 -0.042 0.000 0.944 99 L HN 0.000 nan 8.230 nan 0.000 0.451 100 K N 0.477 120.850 120.400 -0.044 0.000 3.125 100 K HA -0.156 4.183 4.320 0.031 0.000 0.268 100 K C -0.805 175.752 176.600 -0.073 0.000 1.078 100 K CA 0.325 56.584 56.287 -0.047 0.000 0.775 100 K CB -1.613 30.867 32.500 -0.032 0.000 1.253 100 K HN 0.232 nan 8.250 nan 0.000 0.486 101 L N -0.401 120.760 121.223 -0.102 0.000 2.323 101 L HA 0.377 4.735 4.340 0.031 0.000 0.265 101 L C 0.934 177.725 176.870 -0.131 0.000 1.012 101 L CA -0.894 53.852 54.840 -0.157 0.000 0.820 101 L CB 1.476 43.388 42.059 -0.245 0.000 1.334 101 L HN 0.112 nan 8.230 nan 0.000 0.427 102 D N -1.194 119.138 120.400 -0.114 0.000 2.369 102 D HA 0.094 4.753 4.640 0.031 0.000 0.211 102 D C -0.480 175.851 176.300 0.052 0.000 1.077 102 D CA 0.225 54.213 54.000 -0.020 0.000 0.842 102 D CB 0.117 40.940 40.800 0.039 0.000 0.947 102 D HN 0.397 nan 8.370 nan 0.000 0.509 103 Y N -2.192 118.039 120.300 -0.114 0.000 2.641 103 Y HA 0.566 5.134 4.550 0.030 0.000 0.333 103 Y C -2.236 173.568 175.900 -0.161 0.000 1.174 103 Y CA -1.737 56.276 58.100 -0.145 0.000 1.057 103 Y CB 0.548 38.927 38.460 -0.135 0.000 1.322 103 Y HN -0.214 nan 8.280 nan 0.000 0.457 104 L N 3.149 124.342 121.223 -0.050 0.000 2.325 104 L HA 0.437 4.796 4.340 0.031 0.000 0.278 104 L C 0.661 177.497 176.870 -0.058 0.000 1.023 104 L CA -0.214 54.538 54.840 -0.147 0.000 0.811 104 L CB 1.510 43.474 42.059 -0.158 0.000 1.249 104 L HN 0.953 nan 8.230 nan 0.000 0.431 105 D N 1.722 121.974 120.400 -0.248 0.000 2.194 105 D HA 0.004 4.663 4.640 0.031 0.000 0.204 105 D C -0.018 176.037 176.300 -0.409 0.000 0.964 105 D CA 1.108 54.842 54.000 -0.444 0.000 0.846 105 D CB 0.768 40.877 40.800 -1.153 0.000 0.962 105 D HN 0.148 nan 8.370 nan 0.000 0.490 106 L N -0.077 120.986 121.223 -0.266 0.000 2.526 106 L HA 0.319 4.678 4.340 0.031 0.000 0.263 106 L C -2.074 174.845 176.870 0.082 0.000 0.943 106 L CA -0.870 53.941 54.840 -0.048 0.000 0.859 106 L CB 2.188 44.297 42.059 0.082 0.000 1.313 106 L HN -0.242 nan 8.230 nan 0.000 0.406 107 Y N 5.115 125.363 120.300 -0.086 0.000 2.331 107 Y HA 0.751 5.319 4.550 0.029 0.000 0.334 107 Y C -1.390 174.467 175.900 -0.072 0.000 0.960 107 Y CA -1.078 56.969 58.100 -0.089 0.000 1.130 107 Y CB 1.441 39.829 38.460 -0.119 0.000 1.164 107 Y HN 0.568 nan 8.280 nan 0.000 0.458 108 L N 6.268 127.297 121.223 -0.324 0.000 2.330 108 L HA 0.562 4.921 4.340 0.031 0.000 0.271 108 L C -0.430 176.214 176.870 -0.376 0.000 1.013 108 L CA -1.094 53.580 54.840 -0.277 0.000 0.816 108 L CB 2.120 44.066 42.059 -0.188 0.000 1.287 108 L HN 0.487 nan 8.230 nan 0.000 0.435 109 I N 1.308 121.751 120.570 -0.211 0.000 2.379 109 I HA 0.007 4.196 4.170 0.031 0.000 0.290 109 I C 1.264 177.385 176.117 0.007 0.000 1.063 109 I CA 0.030 61.263 61.300 -0.111 0.000 1.351 109 I CB 0.710 38.717 38.000 0.011 0.000 1.410 109 I HN 0.713 nan 8.210 nan 0.000 0.505 110 H N 5.633 124.672 119.070 -0.051 0.000 2.353 110 H HA -0.122 4.452 4.556 0.030 0.000 0.298 110 H C -0.407 174.794 175.328 -0.211 0.000 1.103 110 H CA 1.743 57.756 56.048 -0.059 0.000 1.293 110 H CB 0.377 30.231 29.762 0.152 0.000 1.372 110 H HN 0.531 nan 8.280 nan 0.000 0.501 111 W N -2.005 119.368 121.300 0.121 0.000 3.167 111 W HA 0.240 4.916 4.660 0.026 0.000 0.324 111 W C -1.834 174.667 176.519 -0.030 0.000 1.230 111 W CA -1.913 55.413 57.345 -0.032 0.000 1.184 111 W CB 1.333 30.582 29.460 -0.353 0.000 1.414 111 W HN -0.179 nan 8.180 nan 0.000 0.551 112 P HA -0.050 nan 4.420 nan 0.000 0.229 112 P C 0.573 177.750 177.300 -0.206 0.000 1.160 112 P CA 1.030 63.868 63.100 -0.437 0.000 0.777 112 P CB -0.052 30.960 31.700 -1.146 0.000 0.814 113 T N -1.660 112.667 114.554 -0.378 0.000 2.761 113 T HA 0.544 4.913 4.350 0.031 0.000 0.296 113 T C 0.651 174.783 174.700 -0.947 0.000 0.934 113 T CA -0.699 60.938 62.100 -0.773 0.000 1.091 113 T CB 1.102 69.412 68.868 -0.931 0.000 0.896 113 T HN 0.014 nan 8.240 nan 0.000 0.515 114 G N 2.897 111.345 108.800 -0.587 0.000 2.356 114 G HA2 0.572 4.551 3.960 0.031 0.000 0.298 114 G HA3 0.572 4.551 3.960 0.031 0.000 0.298 114 G C -0.912 173.937 174.900 -0.085 0.000 1.145 114 G CA -0.630 44.042 45.100 -0.713 0.000 0.850 114 G HN 0.584 nan 8.290 nan 0.000 0.487 115 F N -0.013 119.710 119.950 -0.379 0.000 2.541 115 F HA 0.509 5.050 4.527 0.023 0.000 0.331 115 F C 0.720 176.433 175.800 -0.146 0.000 1.057 115 F CA -2.109 55.758 58.000 -0.221 0.000 0.975 115 F CB 1.848 40.677 39.000 -0.286 0.000 1.246 115 F HN 0.393 nan 8.300 nan 0.000 0.484 116 K N 3.026 123.496 120.400 0.116 0.000 2.472 116 K HA 0.154 4.493 4.320 0.031 0.000 0.280 116 K C -2.555 174.063 176.600 0.030 0.000 1.028 116 K CA -1.044 55.270 56.287 0.046 0.000 1.045 116 K CB 0.237 32.750 32.500 0.021 0.000 0.902 116 K HN 0.158 nan 8.250 nan 0.000 0.478 117 P HA 0.175 nan 4.420 nan 0.000 0.269 117 P C -0.359 176.938 177.300 -0.005 0.000 1.209 117 P CA -0.133 62.946 63.100 -0.035 0.000 0.776 117 P CB 1.188 32.881 31.700 -0.012 0.000 0.876 118 G N 1.195 109.988 108.800 -0.012 0.000 2.343 118 G HA2 0.061 4.039 3.960 0.031 0.000 0.289 118 G HA3 0.061 4.039 3.960 0.031 0.000 0.289 118 G C -0.125 174.805 174.900 0.051 0.000 1.295 118 G CA -0.480 44.637 45.100 0.028 0.000 0.869 118 G HN 0.255 nan 8.290 nan 0.000 0.522 119 K N 0.130 120.558 120.400 0.048 0.000 2.296 119 K HA 0.106 4.445 4.320 0.031 0.000 0.200 119 K C 0.724 177.304 176.600 -0.033 0.000 1.048 119 K CA 0.606 56.913 56.287 0.033 0.000 0.966 119 K CB -0.028 32.477 32.500 0.009 0.000 0.754 119 K HN 0.587 nan 8.250 nan 0.000 0.466 120 E N 0.323 120.532 120.200 0.015 0.000 2.259 120 E HA 0.025 4.394 4.350 0.031 0.000 0.281 120 E C 0.416 177.150 176.600 0.224 0.000 1.037 120 E CA -0.409 56.008 56.400 0.030 0.000 0.854 120 E CB 0.456 30.198 29.700 0.071 0.000 1.051 120 E HN -0.062 nan 8.360 nan 0.000 0.409 121 F N 1.323 121.392 119.950 0.199 0.000 2.234 121 F HA 0.005 4.549 4.527 0.028 0.000 0.299 121 F C 0.747 176.737 175.800 0.317 0.000 1.087 121 F CA 0.638 58.794 58.000 0.259 0.000 1.340 121 F CB -0.007 39.000 39.000 0.012 0.000 1.031 121 F HN 0.368 nan 8.300 nan 0.000 0.500 122 F N 1.627 121.848 119.950 0.452 0.000 2.564 122 F HA 0.344 4.893 4.527 0.036 0.000 0.368 122 F C -2.304 173.518 175.800 0.038 0.000 1.127 122 F CA -2.605 55.529 58.000 0.223 0.000 1.170 122 F CB 0.510 39.609 39.000 0.165 0.000 1.397 122 F HN -0.278 nan 8.300 nan 0.000 0.493 123 P HA 0.256 nan 4.420 nan 0.000 0.276 123 P C -0.801 176.476 177.300 -0.038 0.000 1.253 123 P CA 0.082 63.200 63.100 0.031 0.000 0.766 123 P CB 1.329 33.039 31.700 0.016 0.000 0.845 124 L N 2.955 124.169 121.223 -0.014 0.000 2.330 124 L HA 0.465 4.824 4.340 0.031 0.000 0.271 124 L C 0.755 177.604 176.870 -0.036 0.000 1.013 124 L CA -1.063 53.753 54.840 -0.041 0.000 0.816 124 L CB 1.250 43.292 42.059 -0.028 0.000 1.287 124 L HN 0.326 nan 8.230 nan 0.000 0.435 125 D N -0.542 119.830 120.400 -0.046 0.000 2.432 125 D HA 0.044 4.703 4.640 0.031 0.000 0.258 125 D C 0.829 177.111 176.300 -0.030 0.000 1.146 125 D CA -0.698 53.279 54.000 -0.037 0.000 1.015 125 D CB 0.419 41.192 40.800 -0.044 0.000 1.107 125 D HN 0.646 nan 8.370 nan 0.000 0.529 126 E N -0.339 119.847 120.200 -0.025 0.000 2.394 126 E HA -0.204 4.165 4.350 0.031 0.000 0.202 126 E C 0.298 176.885 176.600 -0.023 0.000 1.029 126 E CA 1.015 57.403 56.400 -0.020 0.000 0.855 126 E CB -0.481 29.208 29.700 -0.018 0.000 0.770 126 E HN 0.297 nan 8.360 nan 0.000 0.527 127 S N -0.675 115.008 115.700 -0.029 0.000 2.629 127 S HA 0.402 4.891 4.470 0.031 0.000 0.236 127 S C 1.194 175.772 174.600 -0.037 0.000 1.010 127 S CA 0.053 58.234 58.200 -0.031 0.000 0.981 127 S CB 1.262 64.442 63.200 -0.033 0.000 0.919 127 S HN 0.582 nan 8.310 nan 0.000 0.514 128 G N 2.508 111.285 108.800 -0.040 0.000 2.195 128 G HA2 -0.233 3.746 3.960 0.031 0.000 0.246 128 G HA3 -0.233 3.746 3.960 0.031 0.000 0.246 128 G C -0.130 174.731 174.900 -0.064 0.000 0.984 128 G CA -0.426 44.646 45.100 -0.047 0.000 0.633 128 G HN 0.499 nan 8.290 nan 0.000 0.525 129 N N 0.258 118.917 118.700 -0.069 0.000 2.467 129 N HA 0.378 5.136 4.740 0.031 0.000 0.262 129 N C 0.330 175.773 175.510 -0.110 0.000 1.234 129 N CA -0.067 52.930 53.050 -0.088 0.000 0.952 129 N CB 1.791 40.230 38.487 -0.081 0.000 1.158 129 N HN 0.063 nan 8.380 nan 0.000 0.463 130 V N 1.700 121.521 119.914 -0.155 0.000 2.555 130 V HA 0.028 4.167 4.120 0.031 0.000 0.286 130 V C 0.468 176.432 176.094 -0.216 0.000 1.044 130 V CA -0.504 61.643 62.300 -0.255 0.000 1.026 130 V CB 1.276 32.813 31.823 -0.477 0.000 0.981 130 V HN 0.315 nan 8.190 nan 0.000 0.480 131 V N 8.981 128.781 119.914 -0.191 0.000 2.405 131 V HA 0.199 4.337 4.120 0.031 0.000 0.264 131 V C -1.666 174.375 176.094 -0.088 0.000 1.048 131 V CA -1.182 61.049 62.300 -0.115 0.000 0.966 131 V CB 0.685 32.467 31.823 -0.069 0.000 1.015 131 V HN 0.782 nan 8.190 nan 0.000 0.477 132 P HA 0.293 nan 4.420 nan 0.000 0.276 132 P C -0.455 176.853 177.300 0.014 0.000 1.261 132 P CA -0.349 62.754 63.100 0.005 0.000 0.800 132 P CB 1.064 32.609 31.700 -0.258 0.000 1.066 133 S N -1.100 114.640 115.700 0.066 0.000 2.578 133 S HA 0.340 4.829 4.470 0.031 0.000 0.301 133 S C 0.399 175.014 174.600 0.025 0.000 1.091 133 S CA -0.622 57.601 58.200 0.039 0.000 1.032 133 S CB 0.847 64.077 63.200 0.050 0.000 1.064 133 S HN 0.523 nan 8.310 nan 0.000 0.508 134 D N 0.779 121.189 120.400 0.017 0.000 2.519 134 D HA 0.052 4.711 4.640 0.031 0.000 0.238 134 D C 0.553 176.876 176.300 0.039 0.000 1.192 134 D CA -0.250 53.757 54.000 0.012 0.000 0.835 134 D CB -0.920 39.881 40.800 0.002 0.000 0.975 134 D HN 0.604 nan 8.370 nan 0.000 0.490 135 T N -1.243 113.353 114.554 0.069 0.000 2.913 135 T HA 0.329 4.698 4.350 0.031 0.000 0.287 135 T C 0.270 175.037 174.700 0.111 0.000 1.008 135 T CA -1.099 61.058 62.100 0.095 0.000 1.067 135 T CB 1.710 70.658 68.868 0.133 0.000 0.996 135 T HN 0.295 nan 8.240 nan 0.000 0.513 136 N N 1.993 120.755 118.700 0.103 0.000 2.335 136 N HA 0.252 5.011 4.740 0.031 0.000 0.304 136 N C 0.870 176.452 175.510 0.120 0.000 1.135 136 N CA -0.951 52.159 53.050 0.100 0.000 0.817 136 N CB 1.710 40.237 38.487 0.066 0.000 1.294 136 N HN 0.592 nan 8.380 nan 0.000 0.497 137 I N 0.517 121.157 120.570 0.116 0.000 2.194 137 I HA -0.300 3.888 4.170 0.031 0.000 0.246 137 I C 1.909 178.132 176.117 0.177 0.000 1.093 137 I CA 1.142 62.532 61.300 0.151 0.000 1.355 137 I CB -0.194 37.886 38.000 0.135 0.000 1.046 137 I HN 0.436 nan 8.210 nan 0.000 0.413 138 L N 0.238 121.541 121.223 0.134 0.000 2.046 138 L HA -0.244 4.115 4.340 0.031 0.000 0.208 138 L C 2.104 179.078 176.870 0.172 0.000 1.077 138 L CA 1.889 56.820 54.840 0.151 0.000 0.747 138 L CB -0.999 41.115 42.059 0.092 0.000 0.896 138 L HN 0.241 nan 8.230 nan 0.000 0.432 139 D N -1.479 118.995 120.400 0.123 0.000 2.144 139 D HA -0.119 4.540 4.640 0.031 0.000 0.200 139 D C 2.058 178.415 176.300 0.093 0.000 0.978 139 D CA 1.501 55.560 54.000 0.098 0.000 0.833 139 D CB -0.009 40.836 40.800 0.075 0.000 0.961 139 D HN 0.287 nan 8.370 nan 0.000 0.470 140 T N 0.338 114.950 114.554 0.096 0.000 2.746 140 T HA -0.166 4.203 4.350 0.031 0.000 0.267 140 T C 1.652 176.392 174.700 0.066 0.000 1.039 140 T CA 0.680 62.801 62.100 0.036 0.000 1.142 140 T CB -0.272 68.554 68.868 -0.071 0.000 0.866 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 1.833 123.122 121.300 -0.018 0.000 2.338 141 W HA -0.160 4.513 4.660 0.020 0.000 0.304 141 W C 2.564 179.093 176.519 0.015 0.000 1.212 141 W CA 1.206 58.547 57.345 -0.006 0.000 1.264 141 W CB -0.383 29.082 29.460 0.009 0.000 1.142 141 W HN 0.301 nan 8.180 nan 0.000 0.512 142 A N 0.755 123.620 122.820 0.074 0.000 1.940 142 A HA -0.120 4.219 4.320 0.031 0.000 0.219 142 A C 2.100 179.635 177.584 -0.081 0.000 1.176 142 A CA 2.554 54.588 52.037 -0.005 0.000 0.631 142 A CB -1.236 17.797 19.000 0.054 0.000 0.814 142 A HN 0.304 nan 8.150 nan 0.000 0.446 143 A N -1.051 121.729 122.820 -0.066 0.000 1.930 143 A HA -0.049 4.290 4.320 0.031 0.000 0.217 143 A C 2.158 179.665 177.584 -0.129 0.000 1.175 143 A CA 1.713 53.710 52.037 -0.066 0.000 0.627 143 A CB -0.422 18.562 19.000 -0.027 0.000 0.815 143 A HN 0.437 nan 8.150 nan 0.000 0.443 144 M N -0.368 119.087 119.600 -0.240 0.000 2.175 144 M HA -0.111 4.388 4.480 0.031 0.000 0.264 144 M C 1.838 177.921 176.300 -0.362 0.000 1.063 144 M CA 1.338 56.440 55.300 -0.329 0.000 1.119 144 M CB -1.330 30.917 32.600 -0.588 0.000 1.377 144 M HN 0.527 nan 8.290 nan 0.000 0.415 145 E N 0.119 120.074 120.200 -0.408 0.000 2.153 145 E HA -0.189 4.180 4.350 0.031 0.000 0.194 145 E C 1.894 178.475 176.600 -0.030 0.000 0.988 145 E CA 0.868 57.177 56.400 -0.152 0.000 0.811 145 E CB -0.080 29.587 29.700 -0.057 0.000 0.746 145 E HN 0.557 nan 8.360 nan 0.000 0.466 146 E N 0.518 120.678 120.200 -0.068 0.000 2.153 146 E HA -0.167 4.202 4.350 0.031 0.000 0.194 146 E C 2.142 178.704 176.600 -0.064 0.000 0.988 146 E CA 0.624 57.001 56.400 -0.038 0.000 0.811 146 E CB -0.020 29.656 29.700 -0.041 0.000 0.746 146 E HN 0.300 nan 8.360 nan 0.000 0.466 147 L N 0.311 121.472 121.223 -0.103 0.000 2.131 147 L HA -0.164 4.195 4.340 0.031 0.000 0.210 147 L C 2.434 179.216 176.870 -0.145 0.000 1.092 147 L CA 0.598 55.363 54.840 -0.125 0.000 0.759 147 L CB -0.420 41.553 42.059 -0.144 0.000 0.903 147 L HN 0.029 nan 8.230 nan 0.000 0.435 148 V N -0.370 119.436 119.914 -0.181 0.000 2.358 148 V HA -0.253 3.886 4.120 0.031 0.000 0.246 148 V C 1.997 177.991 176.094 -0.167 0.000 1.047 148 V CA 1.798 63.941 62.300 -0.263 0.000 1.035 148 V CB -0.478 31.011 31.823 -0.557 0.000 0.658 148 V HN 0.412 nan 8.190 nan 0.000 0.452 149 D N -0.080 120.287 120.400 -0.055 0.000 2.264 149 D HA -0.115 4.544 4.640 0.031 0.000 0.208 149 D C 1.970 178.248 176.300 -0.036 0.000 0.966 149 D CA 0.886 54.887 54.000 0.002 0.000 0.864 149 D CB -0.056 40.780 40.800 0.059 0.000 0.933 149 D HN 0.572 nan 8.370 nan 0.000 0.499 150 E N -0.583 119.581 120.200 -0.059 0.000 2.479 150 E HA 0.206 4.574 4.350 0.031 0.000 0.193 150 E C 1.179 177.734 176.600 -0.076 0.000 1.049 150 E CA 0.231 56.594 56.400 -0.060 0.000 0.870 150 E CB 0.577 30.240 29.700 -0.061 0.000 0.944 150 E HN 0.219 nan 8.360 nan 0.000 0.492 151 G N 1.303 110.044 108.800 -0.098 0.000 2.179 151 G HA2 -0.318 3.660 3.960 0.031 0.000 0.260 151 G HA3 -0.318 3.660 3.960 0.031 0.000 0.260 151 G C 0.924 175.762 174.900 -0.102 0.000 0.977 151 G CA 0.403 45.435 45.100 -0.114 0.000 0.641 151 G HN 0.280 nan 8.290 nan 0.000 0.533 152 L N -0.327 120.833 121.223 -0.105 0.000 2.156 152 L HA 0.249 4.608 4.340 0.031 0.000 0.208 152 L C 1.511 178.319 176.870 -0.105 0.000 1.095 152 L CA 1.552 56.328 54.840 -0.106 0.000 0.770 152 L CB -0.329 41.636 42.059 -0.155 0.000 0.914 152 L HN 0.576 nan 8.230 nan 0.000 0.439 153 V N -4.786 115.049 119.914 -0.133 0.000 2.925 153 V HA 0.353 4.492 4.120 0.031 0.000 0.311 153 V C 0.381 176.387 176.094 -0.146 0.000 1.104 153 V CA -0.968 61.262 62.300 -0.117 0.000 0.954 153 V CB 2.243 33.981 31.823 -0.141 0.000 1.022 153 V HN -0.012 nan 8.190 nan 0.000 0.427 154 K N 2.051 122.376 120.400 -0.126 0.000 2.262 154 K HA 0.541 4.880 4.320 0.031 0.000 0.200 154 K C 0.564 177.063 176.600 -0.169 0.000 1.049 154 K CA 1.302 57.486 56.287 -0.171 0.000 0.979 154 K CB 0.864 33.271 32.500 -0.156 0.000 0.773 154 K HN 1.089 nan 8.250 nan 0.000 0.474 155 A N 1.433 124.175 122.820 -0.129 0.000 2.594 155 A HA 0.635 4.973 4.320 0.031 0.000 0.295 155 A C -0.920 176.630 177.584 -0.057 0.000 1.071 155 A CA -0.926 51.057 52.037 -0.090 0.000 0.685 155 A CB 1.226 20.226 19.000 0.000 0.000 1.285 155 A HN 0.192 nan 8.150 nan 0.000 0.405 156 I N -0.871 119.674 120.570 -0.042 0.000 2.740 156 I HA 0.998 5.187 4.170 0.031 0.000 0.303 156 I C 0.183 176.383 176.117 0.138 0.000 1.044 156 I CA -0.843 60.436 61.300 -0.034 0.000 1.064 156 I CB 2.254 40.081 38.000 -0.289 0.000 1.249 156 I HN 0.914 nan 8.210 nan 0.000 0.433 157 G N 3.700 112.582 108.800 0.137 0.000 2.782 157 G HA2 0.721 4.700 3.960 0.031 0.000 0.304 157 G HA3 0.721 4.700 3.960 0.031 0.000 0.304 157 G C -1.206 173.711 174.900 0.027 0.000 1.315 157 G CA -0.870 44.319 45.100 0.149 0.000 0.791 157 G HN 0.954 nan 8.290 nan 0.000 0.519 158 I N -2.812 117.646 120.570 -0.188 0.000 3.145 158 I HA 0.902 5.091 4.170 0.031 0.000 0.313 158 I C -0.850 175.101 176.117 -0.277 0.000 1.122 158 I CA -1.116 59.897 61.300 -0.479 0.000 0.987 158 I CB 2.217 39.449 38.000 -1.280 0.000 1.236 158 I HN 0.620 nan 8.210 nan 0.000 0.453 159 S N 1.927 117.524 115.700 -0.171 0.000 2.546 159 S HA 0.416 4.905 4.470 0.031 0.000 0.272 159 S C -0.379 174.260 174.600 0.065 0.000 1.140 159 S CA -0.474 57.701 58.200 -0.042 0.000 0.920 159 S CB 0.799 63.920 63.200 -0.133 0.000 1.083 159 S HN 0.913 nan 8.310 nan 0.000 0.476 160 N N 1.275 119.997 118.700 0.037 0.000 2.747 160 N HA -0.149 4.609 4.740 0.031 0.000 0.249 160 N C -1.241 174.336 175.510 0.112 0.000 1.107 160 N CA 0.862 53.911 53.050 -0.002 0.000 0.707 160 N CB -1.444 36.687 38.487 -0.593 0.000 1.054 160 N HN 0.455 nan 8.380 nan 0.000 0.555 161 F N 1.663 121.564 119.950 -0.081 0.000 2.408 161 F HA 0.297 4.840 4.527 0.028 0.000 0.344 161 F C 1.332 177.100 175.800 -0.053 0.000 1.112 161 F CA -1.172 56.774 58.000 -0.089 0.000 1.096 161 F CB 0.819 39.771 39.000 -0.080 0.000 1.129 161 F HN 0.069 nan 8.300 nan 0.000 0.486 162 N N 1.710 120.401 118.700 -0.014 0.000 2.379 162 N HA 0.021 4.780 4.740 0.031 0.000 0.260 162 N C 1.231 176.675 175.510 -0.111 0.000 1.254 162 N CA -0.162 52.866 53.050 -0.037 0.000 0.958 162 N CB -0.069 38.346 38.487 -0.121 0.000 1.208 162 N HN 0.685 nan 8.380 nan 0.000 0.532 163 H N -0.394 118.453 119.070 -0.372 0.000 2.456 163 H HA -0.033 4.543 4.556 0.034 0.000 0.296 163 H C 1.156 176.162 175.328 -0.538 0.000 1.079 163 H CA 1.219 56.880 56.048 -0.644 0.000 1.322 163 H CB -0.150 28.882 29.762 -1.218 0.000 1.388 163 H HN 0.506 nan 8.280 nan 0.000 0.538 164 L N 0.412 121.032 121.223 -1.006 0.000 2.109 164 L HA -0.119 4.240 4.340 0.031 0.000 0.207 164 L C 2.873 179.554 176.870 -0.314 0.000 1.086 164 L CA 1.011 55.438 54.840 -0.688 0.000 0.760 164 L CB -0.271 41.433 42.059 -0.590 0.000 0.910 164 L HN 0.273 nan 8.230 nan 0.000 0.437 165 Q N -0.768 118.892 119.800 -0.234 0.000 2.123 165 Q HA -0.134 4.225 4.340 0.031 0.000 0.199 165 Q C 2.332 178.375 176.000 0.073 0.000 0.966 165 Q CA 1.077 56.822 55.803 -0.097 0.000 0.845 165 Q CB 0.007 28.616 28.738 -0.215 0.000 0.907 165 Q HN 0.320 nan 8.270 nan 0.000 0.439 166 V N 1.093 121.062 119.914 0.092 0.000 2.307 166 V HA -0.266 3.873 4.120 0.031 0.000 0.245 166 V C 2.134 178.262 176.094 0.057 0.000 1.045 166 V CA 2.010 64.377 62.300 0.112 0.000 1.024 166 V CB -0.493 31.484 31.823 0.257 0.000 0.651 166 V HN 0.399 nan 8.190 nan 0.000 0.449 167 E N -0.449 119.790 120.200 0.065 0.000 2.118 167 E HA -0.291 4.077 4.350 0.031 0.000 0.195 167 E C 2.243 178.834 176.600 -0.014 0.000 0.992 167 E CA 1.719 58.158 56.400 0.064 0.000 0.804 167 E CB -0.153 29.554 29.700 0.011 0.000 0.741 167 E HN 0.540 nan 8.360 nan 0.000 0.458 168 M N 0.191 119.762 119.600 -0.047 0.000 2.108 168 M HA -0.199 4.300 4.480 0.031 0.000 0.261 168 M C 2.023 178.282 176.300 -0.068 0.000 1.066 168 M CA 1.504 56.774 55.300 -0.049 0.000 1.107 168 M CB -0.026 32.546 32.600 -0.046 0.000 1.356 168 M HN 0.191 nan 8.290 nan 0.000 0.406 169 I N -0.234 120.262 120.570 -0.122 0.000 2.233 169 I HA -0.298 3.891 4.170 0.031 0.000 0.243 169 I C 2.018 178.001 176.117 -0.224 0.000 1.093 169 I CA 1.020 62.156 61.300 -0.273 0.000 1.380 169 I CB -0.336 37.318 38.000 -0.575 0.000 1.067 169 I HN 0.295 nan 8.210 nan 0.000 0.413 170 L N 0.687 121.818 121.223 -0.153 0.000 2.265 170 L HA -0.180 4.179 4.340 0.031 0.000 0.215 170 L C 1.341 178.182 176.870 -0.048 0.000 1.117 170 L CA 0.992 55.778 54.840 -0.092 0.000 0.782 170 L CB -0.564 41.469 42.059 -0.042 0.000 0.914 170 L HN 0.370 nan 8.230 nan 0.000 0.441 171 N N -0.361 118.316 118.700 -0.039 0.000 2.230 171 N HA 0.014 4.773 4.740 0.031 0.000 0.202 171 N C 0.386 175.887 175.510 -0.016 0.000 1.119 171 N CA 0.115 53.154 53.050 -0.018 0.000 0.851 171 N CB 0.300 38.782 38.487 -0.009 0.000 0.990 171 N HN 0.243 nan 8.380 nan 0.000 0.497 172 K N 3.033 123.417 120.400 -0.026 0.000 2.451 172 K HA 0.053 4.392 4.320 0.031 0.000 0.280 172 K C -2.300 174.308 176.600 0.014 0.000 1.020 172 K CA -0.965 55.322 56.287 -0.000 0.000 1.008 172 K CB 0.546 33.053 32.500 0.013 0.000 0.917 172 K HN -0.043 nan 8.250 nan 0.000 0.478 173 P HA 0.058 nan 4.420 nan 0.000 0.271 173 P C 0.286 177.599 177.300 0.022 0.000 1.226 173 P CA 0.383 63.492 63.100 0.015 0.000 0.765 173 P CB 0.772 32.480 31.700 0.014 0.000 0.835 174 G N 2.675 111.483 108.800 0.012 0.000 2.157 174 G HA2 -0.230 3.749 3.960 0.031 0.000 0.248 174 G HA3 -0.230 3.749 3.960 0.031 0.000 0.248 174 G C 0.098 175.006 174.900 0.013 0.000 0.979 174 G CA -0.394 44.710 45.100 0.007 0.000 0.650 174 G HN 0.595 nan 8.290 nan 0.000 0.529 175 L N 0.467 121.708 121.223 0.030 0.000 2.667 175 L HA 0.120 4.479 4.340 0.031 0.000 0.278 175 L C 1.465 178.333 176.870 -0.003 0.000 1.217 175 L CA 1.800 56.677 54.840 0.061 0.000 0.935 175 L CB 0.829 42.912 42.059 0.041 0.000 1.193 175 L HN 0.478 nan 8.230 nan 0.000 0.493 176 K N 4.250 124.625 120.400 -0.042 0.000 2.240 176 K HA 0.063 4.402 4.320 0.031 0.000 0.202 176 K C -0.611 175.724 176.600 -0.442 0.000 1.053 176 K CA 0.317 56.411 56.287 -0.321 0.000 0.973 176 K CB 0.369 32.566 32.500 -0.506 0.000 0.924 176 K HN 0.471 nan 8.250 nan 0.000 0.477 177 Y N 1.640 122.048 120.300 0.179 0.000 2.350 177 Y HA 0.364 4.932 4.550 0.029 0.000 0.338 177 Y C -0.598 175.514 175.900 0.354 0.000 0.961 177 Y CA -1.108 57.108 58.100 0.192 0.000 1.100 177 Y CB 1.644 40.168 38.460 0.106 0.000 1.179 177 Y HN -0.210 nan 8.280 nan 0.000 0.454 178 K N 4.325 124.937 120.400 0.353 0.000 2.202 178 K HA 0.332 4.671 4.320 0.031 0.000 0.264 178 K C -2.542 174.229 176.600 0.285 0.000 1.010 178 K CA -1.700 54.717 56.287 0.216 0.000 0.940 178 K CB 0.322 32.872 32.500 0.084 0.000 0.983 178 K HN 0.303 nan 8.250 nan 0.000 0.475 179 P HA -0.024 nan 4.420 nan 0.000 0.267 179 P C -0.593 176.760 177.300 0.089 0.000 1.205 179 P CA 0.191 63.363 63.100 0.121 0.000 0.765 179 P CB 1.048 32.599 31.700 -0.247 0.000 0.828 180 A N 3.171 126.065 122.820 0.123 0.000 2.030 180 A HA 0.204 4.543 4.320 0.031 0.000 0.215 180 A C 0.640 178.247 177.584 0.039 0.000 1.164 180 A CA 1.110 53.191 52.037 0.074 0.000 0.697 180 A CB 0.096 19.149 19.000 0.089 0.000 0.827 180 A HN 0.424 nan 8.150 nan 0.000 0.457 181 V N -0.198 119.735 119.914 0.032 0.000 3.012 181 V HA 0.307 4.446 4.120 0.031 0.000 0.307 181 V C -1.100 174.979 176.094 -0.026 0.000 1.166 181 V CA -0.945 61.361 62.300 0.011 0.000 0.974 181 V CB 2.081 33.928 31.823 0.040 0.000 1.040 181 V HN 0.490 nan 8.190 nan 0.000 0.428 182 N N 2.482 121.168 118.700 -0.023 0.000 2.491 182 N HA 0.349 5.108 4.740 0.031 0.000 0.274 182 N C -0.909 174.603 175.510 0.003 0.000 1.023 182 N CA -0.437 52.590 53.050 -0.037 0.000 0.902 182 N CB 1.567 40.048 38.487 -0.011 0.000 1.267 182 N HN 0.797 nan 8.380 nan 0.000 0.503 183 Q N 5.480 125.290 119.800 0.018 0.000 2.322 183 Q HA 0.390 4.748 4.340 0.031 0.000 0.256 183 Q C -0.662 175.394 176.000 0.093 0.000 0.960 183 Q CA -0.432 55.420 55.803 0.082 0.000 0.934 183 Q CB 0.653 29.463 28.738 0.121 0.000 1.200 183 Q HN 0.670 nan 8.270 nan 0.000 0.435 184 I N -0.366 120.176 120.570 -0.048 0.000 3.074 184 I HA 0.550 4.739 4.170 0.031 0.000 0.310 184 I C -0.694 174.843 176.117 -0.967 0.000 1.153 184 I CA -1.254 59.848 61.300 -0.330 0.000 0.993 184 I CB 2.057 39.964 38.000 -0.155 0.000 1.237 184 I HN 0.499 nan 8.210 nan 0.000 0.443 185 E N 2.145 121.489 120.200 -1.427 0.000 2.376 185 E HA 0.315 4.684 4.350 0.031 0.000 0.266 185 E C -1.535 174.752 176.600 -0.522 0.000 1.009 185 E CA -0.191 55.489 56.400 -1.200 0.000 0.902 185 E CB 1.057 30.399 29.700 -0.597 0.000 0.972 185 E HN 0.725 nan 8.360 nan 0.000 0.439 186 C N 6.870 125.976 119.300 -0.323 0.000 2.989 186 C HA 0.496 4.974 4.460 0.031 0.000 0.397 186 C C -1.528 173.410 174.990 -0.088 0.000 1.022 186 C CA -0.330 58.529 59.018 -0.264 0.000 1.232 186 C CB 0.422 28.058 27.740 -0.173 0.000 1.638 186 C HN 0.984 nan 8.230 nan 0.000 0.534 187 H N 2.408 121.561 119.070 0.139 0.000 2.917 187 H HA 0.343 4.917 4.556 0.031 0.000 0.299 187 H C -2.813 172.674 175.328 0.264 0.000 1.418 187 H CA -1.090 55.086 56.048 0.212 0.000 1.138 187 H CB 0.480 30.334 29.762 0.154 0.000 1.830 187 H HN 0.120 nan 8.280 nan 0.000 0.514 188 P HA -0.139 nan 4.420 nan 0.000 0.220 188 P C 0.596 178.154 177.300 0.430 0.000 1.144 188 P CA 1.470 64.711 63.100 0.234 0.000 0.800 188 P CB -0.090 31.590 31.700 -0.033 0.000 0.772 189 Y N -2.088 118.559 120.300 0.578 0.000 2.482 189 Y HA 0.349 4.917 4.550 0.031 0.000 0.270 189 Y C 1.050 177.178 175.900 0.380 0.000 1.152 189 Y CA -0.574 57.825 58.100 0.500 0.000 1.292 189 Y CB -0.102 38.720 38.460 0.602 0.000 1.070 189 Y HN -0.130 nan 8.280 nan 0.000 0.528 190 L N 0.438 121.812 121.223 0.251 0.000 2.457 190 L HA 0.257 4.615 4.340 0.031 0.000 0.259 190 L C 1.041 177.852 176.870 -0.098 0.000 1.377 190 L CA 0.029 54.849 54.840 -0.032 0.000 0.887 190 L CB 0.139 42.021 42.059 -0.295 0.000 1.085 190 L HN 0.070 nan 8.230 nan 0.000 0.509 191 T N -2.043 112.538 114.554 0.045 0.000 2.962 191 T HA -0.079 4.290 4.350 0.031 0.000 0.270 191 T C 0.766 175.452 174.700 -0.023 0.000 1.088 191 T CA 0.811 62.942 62.100 0.051 0.000 1.127 191 T CB -0.225 68.712 68.868 0.116 0.000 0.883 191 T HN 0.577 nan 8.240 nan 0.000 0.493 192 Q N 0.006 119.786 119.800 -0.034 0.000 2.461 192 Q HA -0.260 4.099 4.340 0.031 0.000 0.273 192 Q C 0.724 176.698 176.000 -0.042 0.000 1.163 192 Q CA 1.063 56.844 55.803 -0.036 0.000 0.929 192 Q CB -1.836 26.868 28.738 -0.057 0.000 1.334 192 Q HN 0.713 nan 8.270 nan 0.000 0.499 193 E N 0.854 121.021 120.200 -0.055 0.000 2.065 193 E HA -0.208 4.161 4.350 0.031 0.000 0.201 193 E C 1.763 178.291 176.600 -0.119 0.000 1.016 193 E CA 1.997 58.350 56.400 -0.078 0.000 0.818 193 E CB 0.045 29.699 29.700 -0.077 0.000 0.749 193 E HN 0.450 nan 8.360 nan 0.000 0.453 194 K N -0.062 120.204 120.400 -0.223 0.000 2.009 194 K HA -0.172 4.167 4.320 0.031 0.000 0.210 194 K C 2.189 178.684 176.600 -0.174 0.000 1.049 194 K CA 1.190 57.200 56.287 -0.460 0.000 0.929 194 K CB -0.320 31.507 32.500 -1.120 0.000 0.714 194 K HN 0.062 nan 8.250 nan 0.000 0.440 195 L N 1.635 122.920 121.223 0.103 0.000 2.083 195 L HA -0.103 4.256 4.340 0.031 0.000 0.209 195 L C 1.960 178.964 176.870 0.223 0.000 1.083 195 L CA 1.429 56.482 54.840 0.355 0.000 0.752 195 L CB -0.223 42.021 42.059 0.308 0.000 0.899 195 L HN 0.163 nan 8.230 nan 0.000 0.433 196 I N -0.927 119.694 120.570 0.085 0.000 2.252 196 I HA -0.291 3.898 4.170 0.031 0.000 0.245 196 I C 2.504 178.639 176.117 0.030 0.000 1.102 196 I CA 1.308 62.628 61.300 0.033 0.000 1.385 196 I CB -0.257 37.724 38.000 -0.032 0.000 1.064 196 I HN 0.381 nan 8.210 nan 0.000 0.414 197 Q N 0.712 120.523 119.800 0.019 0.000 2.084 197 Q HA -0.285 4.074 4.340 0.031 0.000 0.202 197 Q C 2.138 178.169 176.000 0.051 0.000 0.978 197 Q CA 1.999 57.805 55.803 0.005 0.000 0.844 197 Q CB -0.697 28.025 28.738 -0.027 0.000 0.898 197 Q HN 0.561 nan 8.270 nan 0.000 0.426 198 Y N -0.216 120.102 120.300 0.030 0.000 2.097 198 Y HA -0.277 4.291 4.550 0.030 0.000 0.282 198 Y C 2.257 178.192 175.900 0.059 0.000 1.152 198 Y CA 1.907 60.057 58.100 0.082 0.000 1.136 198 Y CB -0.788 37.799 38.460 0.210 0.000 0.975 198 Y HN 0.290 nan 8.280 nan 0.000 0.498 199 C N 0.673 119.990 119.300 0.029 0.000 2.413 199 C HA -0.231 4.248 4.460 0.031 0.000 0.276 199 C C 2.654 177.565 174.990 -0.132 0.000 1.236 199 C CA 1.600 60.569 59.018 -0.081 0.000 1.735 199 C CB -1.251 26.520 27.740 0.052 0.000 2.031 199 C HN 0.647 nan 8.230 nan 0.000 0.474 200 Q N 0.885 120.638 119.800 -0.078 0.000 2.124 200 Q HA -0.176 4.183 4.340 0.031 0.000 0.202 200 Q C 2.371 178.310 176.000 -0.102 0.000 0.977 200 Q CA 1.989 57.745 55.803 -0.078 0.000 0.850 200 Q CB -0.291 28.412 28.738 -0.058 0.000 0.901 200 Q HN 0.864 nan 8.270 nan 0.000 0.429 201 S N 0.163 115.788 115.700 -0.126 0.000 2.442 201 S HA -0.066 4.423 4.470 0.031 0.000 0.236 201 S C 1.509 176.011 174.600 -0.163 0.000 1.007 201 S CA 0.752 58.876 58.200 -0.126 0.000 0.965 201 S CB 0.101 63.233 63.200 -0.114 0.000 0.773 201 S HN 0.071 nan 8.310 nan 0.000 0.504 202 K N 0.854 121.112 120.400 -0.237 0.000 2.387 202 K HA 0.331 4.670 4.320 0.031 0.000 0.198 202 K C 1.269 177.790 176.600 -0.132 0.000 1.022 202 K CA 0.381 56.537 56.287 -0.219 0.000 1.128 202 K CB -0.369 31.925 32.500 -0.343 0.000 0.853 202 K HN 0.569 nan 8.250 nan 0.000 0.523 203 G N 1.633 110.370 108.800 -0.104 0.000 2.143 203 G HA2 -0.263 3.716 3.960 0.031 0.000 0.248 203 G HA3 -0.263 3.716 3.960 0.031 0.000 0.248 203 G C 0.043 174.910 174.900 -0.056 0.000 0.991 203 G CA 0.003 45.064 45.100 -0.066 0.000 0.689 203 G HN 0.306 nan 8.290 nan 0.000 0.522 204 I N 0.853 121.380 120.570 -0.072 0.000 2.331 204 I HA 0.375 4.564 4.170 0.031 0.000 0.292 204 I C 0.845 176.939 176.117 -0.040 0.000 0.998 204 I CA -1.055 60.214 61.300 -0.051 0.000 1.267 204 I CB 1.705 39.667 38.000 -0.063 0.000 1.386 204 I HN -0.114 nan 8.210 nan 0.000 0.476 205 V N 7.465 127.363 119.914 -0.026 0.000 2.614 205 V HA 0.153 4.292 4.120 0.031 0.000 0.291 205 V C 0.233 176.315 176.094 -0.019 0.000 1.049 205 V CA -0.367 61.917 62.300 -0.028 0.000 1.038 205 V CB 1.557 33.362 31.823 -0.029 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.176 124.076 119.914 -0.023 0.000 2.435 206 V HA 0.404 4.543 4.120 0.031 0.000 0.290 206 V C 0.260 176.350 176.094 -0.008 0.000 1.030 206 V CA -0.344 61.947 62.300 -0.015 0.000 0.881 206 V CB 1.965 33.773 31.823 -0.025 0.000 0.983 206 V HN 0.963 nan 8.190 nan 0.000 0.445 207 T N 4.306 118.872 114.554 0.020 0.000 2.771 207 T HA 0.626 4.995 4.350 0.031 0.000 0.281 207 T C 0.063 174.790 174.700 0.045 0.000 0.982 207 T CA -0.246 61.888 62.100 0.056 0.000 0.978 207 T CB 1.449 70.389 68.868 0.120 0.000 0.930 207 T HN 0.874 nan 8.240 nan 0.000 0.447 208 A N 3.841 126.682 122.820 0.035 0.000 2.269 208 A HA 0.644 4.983 4.320 0.031 0.000 0.302 208 A C -0.439 177.226 177.584 0.135 0.000 1.266 208 A CA -0.677 51.365 52.037 0.010 0.000 0.894 208 A CB -0.188 18.801 19.000 -0.018 0.000 1.147 208 A HN 0.812 nan 8.150 nan 0.000 0.537 209 Y N 0.659 121.016 120.300 0.094 0.000 2.488 209 Y HA 0.605 5.173 4.550 0.030 0.000 0.325 209 Y C 0.571 176.584 175.900 0.188 0.000 1.204 209 Y CA -1.563 56.617 58.100 0.135 0.000 1.229 209 Y CB 0.423 38.962 38.460 0.131 0.000 1.274 209 Y HN 0.757 nan 8.280 nan 0.000 0.493 210 S N 1.336 117.373 115.700 0.562 0.000 3.631 210 S HA -0.130 4.359 4.470 0.031 0.000 0.366 210 S C -1.702 173.115 174.600 0.362 0.000 0.993 210 S CA 0.630 59.102 58.200 0.452 0.000 1.167 210 S CB -1.290 62.260 63.200 0.583 0.000 0.909 210 S HN 0.853 nan 8.310 nan 0.000 0.478 211 P HA -0.042 nan 4.420 nan 0.000 0.222 211 P C 0.918 178.327 177.300 0.183 0.000 1.147 211 P CA 0.898 64.139 63.100 0.237 0.000 0.790 211 P CB -0.024 31.781 31.700 0.176 0.000 0.780 212 L N -1.912 119.391 121.223 0.133 0.000 2.667 212 L HA 0.383 4.742 4.340 0.031 0.000 0.232 212 L C 1.396 178.284 176.870 0.030 0.000 1.138 212 L CA 0.454 55.334 54.840 0.066 0.000 0.921 212 L CB -0.719 41.374 42.059 0.056 0.000 1.180 212 L HN 0.065 nan 8.230 nan 0.000 0.487 213 G N -0.156 108.661 108.800 0.028 0.000 2.143 213 G HA2 -0.330 3.649 3.960 0.031 0.000 0.249 213 G HA3 -0.330 3.649 3.960 0.031 0.000 0.249 213 G C 0.530 175.509 174.900 0.132 0.000 0.981 213 G CA 0.332 45.449 45.100 0.028 0.000 0.665 213 G HN 0.307 nan 8.290 nan 0.000 0.528 214 S N -0.092 115.672 115.700 0.107 0.000 3.447 214 S HA -0.158 4.331 4.470 0.031 0.000 0.371 214 S C 0.224 174.810 174.600 -0.024 0.000 0.951 214 S CA 1.126 59.355 58.200 0.047 0.000 1.269 214 S CB -0.316 62.952 63.200 0.113 0.000 0.919 214 S HN 0.642 nan 8.310 nan 0.000 0.516 215 P HA -0.128 nan 4.420 nan 0.000 0.218 215 P C 0.829 178.063 177.300 -0.111 0.000 1.146 215 P CA 1.704 64.783 63.100 -0.034 0.000 0.813 215 P CB -0.182 31.502 31.700 -0.027 0.000 0.778 216 D N -0.436 119.853 120.400 -0.185 0.000 2.325 216 D HA -0.045 4.614 4.640 0.031 0.000 0.225 216 D C 0.620 176.669 176.300 -0.418 0.000 1.096 216 D CA -0.295 53.548 54.000 -0.261 0.000 0.844 216 D CB -0.741 39.900 40.800 -0.266 0.000 0.925 216 D HN 0.259 nan 8.370 nan 0.000 0.513 217 R N 0.965 121.177 120.500 -0.480 0.000 2.585 217 R HA 0.093 4.452 4.340 0.031 0.000 0.275 217 R C -1.576 174.308 176.300 -0.694 0.000 1.018 217 R CA -0.802 54.817 56.100 -0.801 0.000 1.072 217 R CB -0.283 29.465 30.300 -0.920 0.000 0.953 217 R HN -0.121 nan 8.270 nan 0.000 0.419 218 P HA -0.173 nan 4.420 nan 0.000 0.216 218 P C 0.472 177.729 177.300 -0.072 0.000 1.150 218 P CA 1.462 64.410 63.100 -0.254 0.000 0.837 218 P CB -0.190 31.480 31.700 -0.049 0.000 0.786 219 W N -0.453 120.894 121.300 0.078 0.000 3.405 219 W HA 0.605 5.285 4.660 0.032 0.000 0.300 219 W C 0.165 176.744 176.519 0.100 0.000 1.286 219 W CA -0.585 56.810 57.345 0.084 0.000 1.762 219 W CB -1.349 28.170 29.460 0.099 0.000 1.087 219 W HN -0.112 nan 8.180 nan 0.000 0.703 220 A N 2.280 125.082 122.820 -0.031 0.000 2.496 220 A HA 0.122 4.460 4.320 0.031 0.000 0.278 220 A C 0.362 178.013 177.584 0.112 0.000 1.137 220 A CA -0.025 52.042 52.037 0.050 0.000 0.805 220 A CB -0.234 18.740 19.000 -0.044 0.000 1.077 220 A HN 0.376 nan 8.150 nan 0.000 0.513 221 K N 3.732 124.236 120.400 0.174 0.000 2.276 221 K HA 0.274 4.613 4.320 0.031 0.000 0.283 221 K C -1.576 175.075 176.600 0.085 0.000 1.044 221 K CA -1.817 54.549 56.287 0.131 0.000 0.944 221 K CB 0.900 33.492 32.500 0.152 0.000 1.012 221 K HN 0.332 nan 8.250 nan 0.000 0.472 222 P HA -0.241 nan 4.420 nan 0.000 0.223 222 P C -0.169 177.143 177.300 0.019 0.000 1.153 222 P CA 1.527 64.644 63.100 0.029 0.000 0.853 222 P CB 0.274 31.988 31.700 0.024 0.000 0.777 223 E N -0.898 119.316 120.200 0.025 0.000 3.858 223 E HA 0.141 4.510 4.350 0.031 0.000 0.208 223 E C -0.488 176.102 176.600 -0.016 0.000 1.041 223 E CA -0.200 56.199 56.400 -0.002 0.000 1.368 223 E CB -0.247 29.449 29.700 -0.008 0.000 1.176 223 E HN 0.205 nan 8.360 nan 0.000 0.448 224 D N 0.766 121.167 120.400 0.002 0.000 2.387 224 D HA 0.305 4.964 4.640 0.031 0.000 0.251 224 D C -2.012 174.161 176.300 -0.212 0.000 1.141 224 D CA -1.499 52.477 54.000 -0.040 0.000 0.987 224 D CB 0.612 41.505 40.800 0.156 0.000 1.116 224 D HN -0.025 nan 8.370 nan 0.000 0.491 225 P HA 0.097 nan 4.420 nan 0.000 0.269 225 P C -0.782 176.344 177.300 -0.291 0.000 1.215 225 P CA -0.192 62.594 63.100 -0.524 0.000 0.780 225 P CB 0.516 31.625 31.700 -0.985 0.000 0.898 226 S N 1.460 117.113 115.700 -0.077 0.000 2.774 226 S HA 0.277 4.766 4.470 0.031 0.000 0.297 226 S C 0.873 175.484 174.600 0.018 0.000 1.143 226 S CA -0.664 57.527 58.200 -0.015 0.000 1.090 226 S CB -0.237 62.947 63.200 -0.028 0.000 1.019 226 S HN 0.299 nan 8.310 nan 0.000 0.482 227 L N 3.723 124.917 121.223 -0.048 0.000 2.046 227 L HA -0.074 4.284 4.340 0.031 0.000 0.208 227 L C 1.909 178.719 176.870 -0.100 0.000 1.077 227 L CA 0.902 55.622 54.840 -0.201 0.000 0.747 227 L CB -0.330 41.543 42.059 -0.310 0.000 0.896 227 L HN 0.549 nan 8.230 nan 0.000 0.432 228 L N -0.319 120.870 121.223 -0.056 0.000 2.261 228 L HA -0.185 4.174 4.340 0.031 0.000 0.216 228 L C 1.814 178.665 176.870 -0.033 0.000 1.114 228 L CA 1.699 56.518 54.840 -0.036 0.000 0.777 228 L CB -0.651 41.395 42.059 -0.021 0.000 0.910 228 L HN 0.293 nan 8.230 nan 0.000 0.440 229 E N -1.617 118.563 120.200 -0.032 0.000 2.558 229 E HA 0.025 4.394 4.350 0.031 0.000 0.205 229 E C -0.045 176.533 176.600 -0.036 0.000 1.006 229 E CA -0.251 56.131 56.400 -0.031 0.000 0.961 229 E CB 0.362 30.045 29.700 -0.029 0.000 1.044 229 E HN 0.212 nan 8.360 nan 0.000 0.465 230 D N 1.807 122.183 120.400 -0.039 0.000 2.371 230 D HA -0.009 4.650 4.640 0.031 0.000 0.256 230 D C -1.380 174.881 176.300 -0.066 0.000 1.193 230 D CA -1.898 52.072 54.000 -0.050 0.000 0.881 230 D CB 1.336 42.105 40.800 -0.051 0.000 1.143 230 D HN -0.017 nan 8.370 nan 0.000 0.473 231 P HA -0.134 nan 4.420 nan 0.000 0.218 231 P C 1.086 178.353 177.300 -0.055 0.000 1.148 231 P CA 0.976 64.043 63.100 -0.056 0.000 0.822 231 P CB 0.370 32.038 31.700 -0.053 0.000 0.784 232 R N -0.409 120.031 120.500 -0.100 0.000 2.092 232 R HA 0.019 4.378 4.340 0.031 0.000 0.231 232 R C 2.571 178.877 176.300 0.009 0.000 1.119 232 R CA 1.114 57.170 56.100 -0.073 0.000 0.970 232 R CB -0.750 29.396 30.300 -0.256 0.000 0.864 232 R HN 0.250 nan 8.270 nan 0.000 0.440 233 I N 0.915 121.473 120.570 -0.021 0.000 2.353 233 I HA -0.196 3.993 4.170 0.031 0.000 0.248 233 I C 2.016 178.143 176.117 0.017 0.000 1.119 233 I CA 1.127 62.444 61.300 0.028 0.000 1.417 233 I CB -0.215 37.776 38.000 -0.016 0.000 1.078 233 I HN 0.105 nan 8.210 nan 0.000 0.421 234 K N 1.230 121.627 120.400 -0.006 0.000 2.097 234 K HA -0.141 4.198 4.320 0.031 0.000 0.206 234 K C 2.295 178.898 176.600 0.006 0.000 1.049 234 K CA 1.513 57.797 56.287 -0.006 0.000 0.933 234 K CB -0.226 32.263 32.500 -0.018 0.000 0.717 234 K HN 0.303 nan 8.250 nan 0.000 0.442 235 A N 1.605 124.432 122.820 0.011 0.000 1.902 235 A HA -0.144 4.195 4.320 0.031 0.000 0.217 235 A C 2.125 179.730 177.584 0.034 0.000 1.181 235 A CA 1.251 53.297 52.037 0.016 0.000 0.623 235 A CB -0.540 18.471 19.000 0.019 0.000 0.818 235 A HN 0.165 nan 8.150 nan 0.000 0.443 236 I N -0.317 120.293 120.570 0.067 0.000 2.226 236 I HA -0.274 3.915 4.170 0.031 0.000 0.245 236 I C 2.963 179.176 176.117 0.161 0.000 1.100 236 I CA 0.999 62.370 61.300 0.119 0.000 1.374 236 I CB -0.299 37.784 38.000 0.138 0.000 1.057 236 I HN 0.369 nan 8.210 nan 0.000 0.413 237 A N 0.745 123.620 122.820 0.092 0.000 1.877 237 A HA -0.166 4.172 4.320 0.031 0.000 0.216 237 A C 2.560 180.159 177.584 0.025 0.000 1.186 237 A CA 1.817 53.886 52.037 0.054 0.000 0.620 237 A CB -0.892 18.110 19.000 0.003 0.000 0.822 237 A HN 0.420 nan 8.150 nan 0.000 0.443 238 A N -0.122 122.702 122.820 0.007 0.000 1.908 238 A HA -0.214 4.125 4.320 0.031 0.000 0.218 238 A C 2.159 179.725 177.584 -0.030 0.000 1.181 238 A CA 2.057 54.085 52.037 -0.016 0.000 0.627 238 A CB -0.493 18.498 19.000 -0.016 0.000 0.818 238 A HN 0.528 nan 8.150 nan 0.000 0.445 239 K N -1.133 119.242 120.400 -0.042 0.000 2.147 239 K HA -0.194 4.145 4.320 0.031 0.000 0.205 239 K C 1.149 177.621 176.600 -0.214 0.000 1.049 239 K CA 1.523 57.730 56.287 -0.133 0.000 0.936 239 K CB -0.264 32.128 32.500 -0.180 0.000 0.722 239 K HN 0.694 nan 8.250 nan 0.000 0.446 240 H N -0.125 118.926 119.070 -0.032 0.000 2.551 240 H HA 0.109 4.684 4.556 0.032 0.000 0.271 240 H C -0.088 175.156 175.328 -0.141 0.000 0.984 240 H CA 0.182 56.194 56.048 -0.060 0.000 1.164 240 H CB 0.266 29.991 29.762 -0.061 0.000 1.437 240 H HN 0.296 nan 8.280 nan 0.000 0.550 241 N N 1.002 119.683 118.700 -0.031 0.000 2.754 241 N HA -0.149 4.610 4.740 0.031 0.000 0.248 241 N C -0.638 174.794 175.510 -0.129 0.000 1.093 241 N CA 0.564 53.575 53.050 -0.065 0.000 0.699 241 N CB -0.117 38.342 38.487 -0.048 0.000 1.016 241 N HN 0.151 nan 8.380 nan 0.000 0.552 242 K N -0.511 119.782 120.400 -0.178 0.000 2.395 242 K HA 0.533 4.872 4.320 0.031 0.000 0.245 242 K C 0.511 177.022 176.600 -0.149 0.000 1.017 242 K CA -0.456 55.670 56.287 -0.268 0.000 0.852 242 K CB 0.955 33.080 32.500 -0.624 0.000 1.311 242 K HN 0.167 nan 8.250 nan 0.000 0.452 243 T N -2.551 111.931 114.554 -0.120 0.000 2.849 243 T HA 0.073 4.442 4.350 0.031 0.000 0.284 243 T C 1.488 176.162 174.700 -0.042 0.000 1.004 243 T CA 0.067 62.131 62.100 -0.060 0.000 1.021 243 T CB 0.717 69.564 68.868 -0.034 0.000 1.013 243 T HN 0.656 nan 8.240 nan 0.000 0.527 244 T N -0.878 113.663 114.554 -0.021 0.000 2.833 244 T HA -0.060 4.309 4.350 0.031 0.000 0.269 244 T C 2.267 176.971 174.700 0.007 0.000 1.054 244 T CA 0.968 63.063 62.100 -0.008 0.000 1.135 244 T CB -0.924 67.936 68.868 -0.014 0.000 0.869 244 T HN 0.831 nan 8.240 nan 0.000 0.466 245 A N 1.519 124.344 122.820 0.008 0.000 1.902 245 A HA -0.097 4.241 4.320 0.031 0.000 0.217 245 A C 2.468 180.080 177.584 0.047 0.000 1.181 245 A CA 1.642 53.696 52.037 0.028 0.000 0.623 245 A CB -0.855 18.162 19.000 0.029 0.000 0.818 245 A HN 0.643 nan 8.150 nan 0.000 0.443 246 Q N -0.679 119.140 119.800 0.032 0.000 2.124 246 Q HA -0.098 4.261 4.340 0.031 0.000 0.202 246 Q C 2.102 178.200 176.000 0.163 0.000 0.977 246 Q CA 1.522 57.362 55.803 0.062 0.000 0.850 246 Q CB -0.276 28.444 28.738 -0.030 0.000 0.901 246 Q HN 0.483 nan 8.270 nan 0.000 0.429 247 V N 0.821 120.810 119.914 0.125 0.000 2.358 247 V HA -0.236 3.903 4.120 0.031 0.000 0.246 247 V C 2.048 178.229 176.094 0.145 0.000 1.047 247 V CA 1.452 63.864 62.300 0.186 0.000 1.035 247 V CB -0.339 31.542 31.823 0.098 0.000 0.658 247 V HN 0.365 nan 8.190 nan 0.000 0.452 248 L N -0.918 120.365 121.223 0.100 0.000 2.275 248 L HA -0.121 4.238 4.340 0.031 0.000 0.215 248 L C 2.163 179.130 176.870 0.161 0.000 1.119 248 L CA 1.371 56.285 54.840 0.123 0.000 0.790 248 L CB -0.334 41.770 42.059 0.075 0.000 0.919 248 L HN 0.299 nan 8.230 nan 0.000 0.443 249 I N -0.947 119.688 120.570 0.109 0.000 2.585 249 I HA -0.153 4.036 4.170 0.031 0.000 0.254 249 I C 2.657 178.771 176.117 -0.004 0.000 1.129 249 I CA 0.389 61.723 61.300 0.056 0.000 1.455 249 I CB -0.013 38.002 38.000 0.026 0.000 1.111 249 I HN 0.126 nan 8.210 nan 0.000 0.433 250 R N 1.036 121.539 120.500 0.005 0.000 2.115 250 R HA -0.186 4.173 4.340 0.031 0.000 0.230 250 R C 2.147 178.413 176.300 -0.057 0.000 1.111 250 R CA 1.378 57.396 56.100 -0.136 0.000 0.976 250 R CB -0.743 29.405 30.300 -0.254 0.000 0.870 250 R HN 0.214 nan 8.270 nan 0.000 0.445 251 F N 2.517 122.408 119.950 -0.099 0.000 2.025 251 F HA -0.119 4.427 4.527 0.031 0.000 0.297 251 F C -0.998 174.755 175.800 -0.078 0.000 1.132 251 F CA 1.493 59.447 58.000 -0.077 0.000 1.191 251 F CB -1.227 37.758 39.000 -0.026 0.000 0.963 251 F HN 0.093 nan 8.300 nan 0.000 0.481 252 P HA -0.190 nan 4.420 nan 0.000 0.218 252 P C 2.074 179.224 177.300 -0.250 0.000 1.149 252 P CA 1.923 64.801 63.100 -0.370 0.000 0.817 252 P CB -0.373 31.218 31.700 -0.181 0.000 0.785 253 M N -0.537 118.952 119.600 -0.186 0.000 2.108 253 M HA -0.188 4.311 4.480 0.031 0.000 0.261 253 M C 2.236 178.432 176.300 -0.173 0.000 1.066 253 M CA 1.879 57.075 55.300 -0.173 0.000 1.107 253 M CB -0.809 31.658 32.600 -0.220 0.000 1.356 253 M HN -0.026 nan 8.290 nan 0.000 0.406 254 Q N -0.475 119.211 119.800 -0.190 0.000 2.482 254 Q HA -0.031 4.328 4.340 0.031 0.000 0.209 254 Q C 1.087 176.990 176.000 -0.161 0.000 0.961 254 Q CA 0.495 56.202 55.803 -0.160 0.000 0.945 254 Q CB 0.145 28.799 28.738 -0.141 0.000 1.012 254 Q HN 0.474 nan 8.270 nan 0.000 0.515 255 R N 0.008 120.380 120.500 -0.215 0.000 2.427 255 R HA 0.118 4.477 4.340 0.031 0.000 0.262 255 R C -0.241 175.967 176.300 -0.153 0.000 0.943 255 R CA -0.088 55.887 56.100 -0.208 0.000 1.081 255 R CB 0.207 30.315 30.300 -0.319 0.000 1.166 255 R HN 0.192 nan 8.270 nan 0.000 0.534 256 N N 0.445 119.067 118.700 -0.130 0.000 2.776 256 N HA -0.147 4.611 4.740 0.031 0.000 0.249 256 N C -1.230 174.224 175.510 -0.092 0.000 1.111 256 N CA 0.569 53.561 53.050 -0.097 0.000 0.711 256 N CB -0.842 37.597 38.487 -0.081 0.000 1.065 256 N HN 0.168 nan 8.380 nan 0.000 0.556 257 L N -0.833 120.325 121.223 -0.108 0.000 2.334 257 L HA 0.706 5.065 4.340 0.031 0.000 0.270 257 L C 0.581 177.416 176.870 -0.057 0.000 1.018 257 L CA -1.273 53.516 54.840 -0.086 0.000 0.811 257 L CB 1.388 43.380 42.059 -0.111 0.000 1.271 257 L HN -0.234 nan 8.230 nan 0.000 0.443 258 V N 1.675 121.577 119.914 -0.020 0.000 2.644 258 V HA 0.443 4.582 4.120 0.031 0.000 0.295 258 V C -0.182 175.938 176.094 0.043 0.000 1.053 258 V CA -0.476 61.839 62.300 0.025 0.000 0.987 258 V CB 2.164 34.022 31.823 0.060 0.000 1.006 258 V HN 0.463 nan 8.190 nan 0.000 0.472 259 V N 6.315 126.262 119.914 0.055 0.000 2.709 259 V HA 0.614 4.753 4.120 0.031 0.000 0.308 259 V C -0.560 175.578 176.094 0.073 0.000 1.062 259 V CA -0.579 61.758 62.300 0.060 0.000 0.901 259 V CB 2.007 33.846 31.823 0.027 0.000 1.003 259 V HN 0.784 nan 8.190 nan 0.000 0.425 260 I N 4.780 125.408 120.570 0.097 0.000 2.833 260 I HA 0.565 4.753 4.170 0.031 0.000 0.286 260 I C -2.594 173.596 176.117 0.122 0.000 1.287 260 I CA -1.865 59.481 61.300 0.076 0.000 1.046 260 I CB 1.293 39.320 38.000 0.045 0.000 1.612 260 I HN 0.366 nan 8.210 nan 0.000 0.585 261 P HA 0.062 nan 4.420 nan 0.000 0.271 261 P C -0.723 176.639 177.300 0.103 0.000 1.216 261 P CA -0.018 63.160 63.100 0.130 0.000 0.776 261 P CB 1.308 33.091 31.700 0.138 0.000 0.881 262 K N 1.743 122.185 120.400 0.070 0.000 2.164 262 K HA 0.536 4.875 4.320 0.031 0.000 0.258 262 K C -1.081 175.513 176.600 -0.009 0.000 0.951 262 K CA -0.478 55.821 56.287 0.019 0.000 0.844 262 K CB 1.136 33.636 32.500 -0.000 0.000 1.099 262 K HN 0.492 nan 8.250 nan 0.000 0.435 263 S N 2.087 117.764 115.700 -0.038 0.000 2.542 263 S HA 0.309 4.798 4.470 0.031 0.000 0.276 263 S C -0.380 174.180 174.600 -0.065 0.000 1.148 263 S CA -0.443 57.731 58.200 -0.044 0.000 0.886 263 S CB 0.999 64.190 63.200 -0.015 0.000 1.109 263 S HN 0.420 nan 8.310 nan 0.000 0.458 264 V N 0.823 120.700 119.914 -0.061 0.000 3.380 264 V HA 0.451 4.590 4.120 0.031 0.000 0.307 264 V C 0.315 176.380 176.094 -0.047 0.000 1.434 264 V CA -0.015 62.248 62.300 -0.060 0.000 1.075 264 V CB 0.124 31.911 31.823 -0.061 0.000 0.954 264 V HN 0.704 nan 8.190 nan 0.000 0.444 265 T N 3.461 117.992 114.554 -0.038 0.000 2.738 265 T HA 0.370 4.739 4.350 0.031 0.000 0.298 265 T C -1.700 172.990 174.700 -0.015 0.000 0.962 265 T CA -0.785 61.300 62.100 -0.024 0.000 0.972 265 T CB 1.620 70.478 68.868 -0.017 0.000 0.928 265 T HN 0.165 nan 8.240 nan 0.000 0.474 266 P HA -0.175 nan 4.420 nan 0.000 0.216 266 P C 1.199 178.510 177.300 0.017 0.000 1.157 266 P CA 1.223 64.320 63.100 -0.005 0.000 0.880 266 P CB 0.251 31.947 31.700 -0.006 0.000 0.791 267 E N -0.908 119.302 120.200 0.018 0.000 2.106 267 E HA -0.127 4.242 4.350 0.031 0.000 0.192 267 E C 2.088 178.716 176.600 0.047 0.000 0.984 267 E CA 1.025 57.443 56.400 0.031 0.000 0.806 267 E CB -0.517 29.195 29.700 0.020 0.000 0.750 267 E HN 0.236 nan 8.360 nan 0.000 0.458 268 R N 0.046 120.569 120.500 0.039 0.000 2.093 268 R HA 0.091 4.450 4.340 0.031 0.000 0.224 268 R C 2.288 178.646 176.300 0.097 0.000 1.101 268 R CA 0.769 56.901 56.100 0.055 0.000 0.979 268 R CB -0.231 30.088 30.300 0.032 0.000 0.877 268 R HN 0.165 nan 8.270 nan 0.000 0.441 269 I N 0.654 121.270 120.570 0.078 0.000 2.208 269 I HA -0.300 3.889 4.170 0.031 0.000 0.245 269 I C 2.521 178.801 176.117 0.272 0.000 1.097 269 I CA 1.433 62.800 61.300 0.112 0.000 1.363 269 I CB -0.311 37.671 38.000 -0.031 0.000 1.051 269 I HN 0.209 nan 8.210 nan 0.000 0.413 270 A N 0.183 123.116 122.820 0.188 0.000 1.898 270 A HA -0.249 4.090 4.320 0.031 0.000 0.216 270 A C 2.331 180.050 177.584 0.225 0.000 1.181 270 A CA 1.785 53.949 52.037 0.211 0.000 0.620 270 A CB -0.645 18.430 19.000 0.126 0.000 0.819 270 A HN 0.526 nan 8.150 nan 0.000 0.442 271 E N 0.118 120.414 120.200 0.159 0.000 2.077 271 E HA -0.250 4.119 4.350 0.031 0.000 0.193 271 E C 1.383 178.072 176.600 0.148 0.000 0.989 271 E CA 1.476 57.951 56.400 0.125 0.000 0.800 271 E CB -0.252 29.494 29.700 0.077 0.000 0.746 271 E HN 0.507 nan 8.360 nan 0.000 0.452 272 N N -0.183 118.631 118.700 0.191 0.000 2.443 272 N HA -0.137 4.622 4.740 0.031 0.000 0.184 272 N C 1.165 176.792 175.510 0.195 0.000 1.037 272 N CA 0.719 53.885 53.050 0.193 0.000 0.896 272 N CB -0.304 38.334 38.487 0.251 0.000 0.959 272 N HN 0.250 nan 8.380 nan 0.000 0.442 273 F N 1.181 121.182 119.950 0.084 0.000 2.664 273 F HA 0.175 4.721 4.527 0.031 0.000 0.296 273 F C 0.525 176.374 175.800 0.082 0.000 1.125 273 F CA 0.200 58.190 58.000 -0.018 0.000 1.444 273 F CB 0.314 39.263 39.000 -0.084 0.000 1.114 273 F HN -0.208 nan 8.300 nan 0.000 0.576 274 K N 1.312 121.798 120.400 0.143 0.000 2.751 274 K HA 0.167 4.506 4.320 0.031 0.000 0.252 274 K C 0.418 177.048 176.600 0.049 0.000 1.277 274 K CA 0.111 56.466 56.287 0.114 0.000 1.226 274 K CB 0.060 32.636 32.500 0.128 0.000 1.658 274 K HN 0.189 nan 8.250 nan 0.000 0.303 275 V N -2.908 116.930 119.914 -0.126 0.000 3.253 275 V HA 0.203 4.342 4.120 0.031 0.000 0.320 275 V C 0.518 176.376 176.094 -0.394 0.000 1.442 275 V CA -0.191 62.022 62.300 -0.144 0.000 1.097 275 V CB -0.643 30.987 31.823 -0.321 0.000 1.008 275 V HN 0.281 nan 8.190 nan 0.000 0.463 276 F N 2.253 122.150 119.950 -0.089 0.000 2.695 276 F HA 0.303 4.848 4.527 0.031 0.000 0.303 276 F C 1.668 177.443 175.800 -0.041 0.000 1.091 276 F CA 0.254 58.179 58.000 -0.125 0.000 1.300 276 F CB 0.365 39.259 39.000 -0.177 0.000 1.071 276 F HN 0.351 nan 8.300 nan 0.000 0.578 277 D N -0.104 120.414 120.400 0.197 0.000 2.363 277 D HA 0.051 4.710 4.640 0.031 0.000 0.214 277 D C 0.119 176.568 176.300 0.248 0.000 1.093 277 D CA 0.086 54.199 54.000 0.188 0.000 0.837 277 D CB -0.483 40.419 40.800 0.169 0.000 0.948 277 D HN 0.225 nan 8.370 nan 0.000 0.507 278 F N -0.801 119.133 119.950 -0.027 0.000 2.664 278 F HA 0.741 5.287 4.527 0.031 0.000 0.317 278 F C -1.425 174.326 175.800 -0.080 0.000 1.108 278 F CA -1.477 56.501 58.000 -0.036 0.000 0.957 278 F CB 1.524 40.498 39.000 -0.044 0.000 1.365 278 F HN -0.181 nan 8.300 nan 0.000 0.475 279 E N 2.075 122.120 120.200 -0.259 0.000 2.292 279 E HA 0.516 4.884 4.350 0.031 0.000 0.272 279 E C -1.935 174.506 176.600 -0.265 0.000 0.881 279 E CA -0.801 55.381 56.400 -0.363 0.000 0.754 279 E CB 2.166 31.784 29.700 -0.138 0.000 1.201 279 E HN 0.853 nan 8.360 nan 0.000 0.425 280 L N 3.004 124.040 121.223 -0.311 0.000 2.350 280 L HA 0.301 4.660 4.340 0.031 0.000 0.275 280 L C 0.679 177.550 176.870 0.001 0.000 1.099 280 L CA -0.495 54.264 54.840 -0.135 0.000 0.808 280 L CB 1.324 43.328 42.059 -0.093 0.000 1.149 280 L HN 0.597 nan 8.230 nan 0.000 0.442 281 S N 0.809 116.569 115.700 0.100 0.000 2.624 281 S HA 0.146 4.635 4.470 0.031 0.000 0.263 281 S C 1.110 175.736 174.600 0.043 0.000 1.287 281 S CA -0.462 57.781 58.200 0.072 0.000 0.990 281 S CB 1.370 64.625 63.200 0.091 0.000 0.950 281 S HN 0.618 nan 8.310 nan 0.000 0.561 282 S N 0.573 116.288 115.700 0.026 0.000 2.383 282 S HA -0.207 4.282 4.470 0.031 0.000 0.229 282 S C 1.908 176.519 174.600 0.019 0.000 1.030 282 S CA 1.440 59.650 58.200 0.016 0.000 1.002 282 S CB -0.648 62.556 63.200 0.007 0.000 0.829 282 S HN 0.817 nan 8.310 nan 0.000 0.467 283 Q N 0.883 120.696 119.800 0.022 0.000 2.084 283 Q HA -0.193 4.166 4.340 0.031 0.000 0.202 283 Q C 1.361 177.367 176.000 0.011 0.000 0.978 283 Q CA 1.579 57.390 55.803 0.014 0.000 0.844 283 Q CB -0.108 28.641 28.738 0.019 0.000 0.898 283 Q HN 0.395 nan 8.270 nan 0.000 0.426 284 D N -0.317 120.106 120.400 0.038 0.000 2.117 284 D HA -0.171 4.488 4.640 0.031 0.000 0.197 284 D C 1.897 178.194 176.300 -0.006 0.000 0.987 284 D CA 1.114 55.137 54.000 0.037 0.000 0.829 284 D CB -0.063 40.804 40.800 0.111 0.000 0.961 284 D HN 0.295 nan 8.370 nan 0.000 0.460 285 M N 0.333 119.957 119.600 0.041 0.000 2.086 285 M HA -0.102 4.396 4.480 0.031 0.000 0.261 285 M C 2.255 178.591 176.300 0.059 0.000 1.067 285 M CA 1.229 56.596 55.300 0.112 0.000 1.116 285 M CB -1.376 31.293 32.600 0.115 0.000 1.348 285 M HN -0.041 nan 8.290 nan 0.000 0.407 286 T N 0.572 115.130 114.554 0.007 0.000 2.788 286 T HA -0.117 4.252 4.350 0.031 0.000 0.268 286 T C 1.850 176.483 174.700 -0.111 0.000 1.044 286 T CA 1.927 64.011 62.100 -0.026 0.000 1.139 286 T CB -0.313 68.543 68.868 -0.021 0.000 0.867 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.331 116.791 114.554 -0.156 0.000 2.708 287 T HA -0.021 4.347 4.350 0.031 0.000 0.266 287 T C 1.850 176.133 174.700 -0.695 0.000 1.037 287 T CA 0.671 62.587 62.100 -0.307 0.000 1.146 287 T CB -0.371 68.385 68.868 -0.187 0.000 0.865 287 T HN 0.063 nan 8.240 nan 0.000 0.435 288 L N 0.846 121.730 121.223 -0.565 0.000 2.079 288 L HA 0.034 4.393 4.340 0.031 0.000 0.210 288 L C 2.266 178.822 176.870 -0.523 0.000 1.081 288 L CA 1.417 55.813 54.840 -0.740 0.000 0.752 288 L CB -1.192 40.328 42.059 -0.897 0.000 0.896 288 L HN 0.304 nan 8.230 nan 0.000 0.433 289 L N -0.926 120.182 121.223 -0.193 0.000 2.275 289 L HA -0.148 4.210 4.340 0.031 0.000 0.215 289 L C 2.435 179.277 176.870 -0.045 0.000 1.119 289 L CA 1.128 55.984 54.840 0.028 0.000 0.790 289 L CB -0.478 41.636 42.059 0.092 0.000 0.919 289 L HN 0.395 nan 8.230 nan 0.000 0.443 290 S N -1.368 114.215 115.700 -0.195 0.000 2.515 290 S HA -0.125 4.363 4.470 0.031 0.000 0.231 290 S C 1.540 176.186 174.600 0.077 0.000 0.987 290 S CA 0.351 58.498 58.200 -0.089 0.000 0.936 290 S CB -0.379 62.750 63.200 -0.119 0.000 0.766 290 S HN 0.377 nan 8.310 nan 0.000 0.528 291 Y N 2.079 122.435 120.300 0.093 0.000 2.529 291 Y HA 0.368 4.937 4.550 0.031 0.000 0.290 291 Y C 0.948 176.990 175.900 0.236 0.000 1.177 291 Y CA -1.638 56.556 58.100 0.158 0.000 1.305 291 Y CB -1.571 37.006 38.460 0.196 0.000 1.047 291 Y HN 0.351 nan 8.280 nan 0.000 0.522 292 N N 2.074 120.964 118.700 0.316 0.000 2.357 292 N HA -0.074 4.685 4.740 0.031 0.000 0.257 292 N C 0.568 176.212 175.510 0.223 0.000 1.250 292 N CA 0.393 53.612 53.050 0.282 0.000 0.862 292 N CB 0.427 39.021 38.487 0.178 0.000 1.066 292 N HN 0.322 nan 8.380 nan 0.000 0.468 293 R N 1.660 122.303 120.500 0.239 0.000 2.549 293 R HA 0.280 4.638 4.340 0.031 0.000 0.361 293 R C -0.358 176.063 176.300 0.202 0.000 0.969 293 R CA -0.610 55.582 56.100 0.155 0.000 1.158 293 R CB -0.215 30.107 30.300 0.037 0.000 1.456 293 R HN 0.464 nan 8.270 nan 0.000 0.540 294 N N 0.839 119.671 118.700 0.219 0.000 2.735 294 N HA -0.203 4.556 4.740 0.031 0.000 0.248 294 N C -1.219 174.439 175.510 0.246 0.000 1.083 294 N CA 1.155 54.312 53.050 0.178 0.000 0.703 294 N CB -1.007 37.555 38.487 0.125 0.000 1.005 294 N HN 0.442 nan 8.380 nan 0.000 0.550 295 W N 1.623 123.020 121.300 0.160 0.000 2.331 295 W HA 0.394 5.075 4.660 0.034 0.000 0.306 295 W C 0.301 176.975 176.519 0.258 0.000 1.162 295 W CA -0.635 56.826 57.345 0.192 0.000 1.232 295 W CB 0.552 30.135 29.460 0.206 0.000 1.235 295 W HN -0.036 nan 8.180 nan 0.000 0.479 296 R N 4.790 125.052 120.500 -0.397 0.000 2.393 296 R HA 0.326 4.684 4.340 0.031 0.000 0.310 296 R C 0.428 176.374 176.300 -0.590 0.000 0.968 296 R CA -0.478 55.385 56.100 -0.394 0.000 0.867 296 R CB 1.851 31.998 30.300 -0.255 0.000 1.124 296 R HN 0.565 nan 8.270 nan 0.000 0.450 297 V N 1.840 121.550 119.914 -0.340 0.000 2.446 297 V HA -0.074 4.064 4.120 0.031 0.000 0.244 297 V C 0.374 176.721 176.094 0.422 0.000 1.039 297 V CA 1.071 63.340 62.300 -0.052 0.000 1.045 297 V CB 0.452 32.342 31.823 0.112 0.000 0.681 297 V HN 0.751 nan 8.190 nan 0.000 0.459 298 C N 1.088 120.627 119.300 0.399 0.000 2.250 298 C HA 0.703 5.182 4.460 0.031 0.000 0.319 298 C C 1.291 176.524 174.990 0.405 0.000 1.124 298 C CA -0.368 58.957 59.018 0.511 0.000 1.527 298 C CB -0.120 28.030 27.740 0.683 0.000 2.001 298 C HN 0.500 nan 8.230 nan 0.000 0.435 299 A N 2.636 125.589 122.820 0.222 0.000 2.348 299 A HA 0.316 4.655 4.320 0.031 0.000 0.224 299 A C 1.237 179.050 177.584 0.381 0.000 1.227 299 A CA 0.046 52.272 52.037 0.315 0.000 0.885 299 A CB -0.136 18.955 19.000 0.151 0.000 0.933 299 A HN 0.909 nan 8.150 nan 0.000 0.506 300 L N -0.129 121.165 121.223 0.117 0.000 3.742 300 L HA -0.238 4.121 4.340 0.031 0.000 0.431 300 L C 0.956 177.838 176.870 0.019 0.000 1.220 300 L CA 0.096 54.898 54.840 -0.064 0.000 0.863 300 L CB -1.367 40.487 42.059 -0.341 0.000 1.751 300 L HN 0.549 nan 8.230 nan 0.000 0.922 301 L N -0.298 120.888 121.223 -0.062 0.000 2.197 301 L HA -0.244 4.115 4.340 0.031 0.000 0.215 301 L C 2.352 179.129 176.870 -0.155 0.000 1.095 301 L CA 1.966 56.743 54.840 -0.105 0.000 0.764 301 L CB -0.430 41.555 42.059 -0.124 0.000 0.897 301 L HN 0.768 nan 8.230 nan 0.000 0.436 302 S N -1.871 113.737 115.700 -0.153 0.000 2.555 302 S HA -0.087 4.402 4.470 0.031 0.000 0.230 302 S C 1.314 175.833 174.600 -0.135 0.000 0.978 302 S CA 0.495 58.609 58.200 -0.144 0.000 0.934 302 S CB -0.494 62.615 63.200 -0.151 0.000 0.766 302 S HN 0.489 nan 8.310 nan 0.000 0.533 303 C N 2.405 121.627 119.300 -0.130 0.000 2.863 303 C HA 0.365 4.844 4.460 0.031 0.000 0.284 303 C C 2.303 177.147 174.990 -0.243 0.000 1.426 303 C CA -0.137 58.828 59.018 -0.087 0.000 1.782 303 C CB -1.322 26.437 27.740 0.031 0.000 2.554 303 C HN 0.784 nan 8.230 nan 0.000 0.566 304 T N -0.749 113.486 114.554 -0.531 0.000 2.977 304 T HA -0.133 4.236 4.350 0.031 0.000 0.271 304 T C 1.560 176.109 174.700 -0.252 0.000 1.105 304 T CA 1.901 63.461 62.100 -0.900 0.000 1.116 304 T CB -0.349 68.191 68.868 -0.547 0.000 0.878 304 T HN 0.610 nan 8.240 nan 0.000 0.509 305 S N -0.444 115.185 115.700 -0.119 0.000 2.524 305 S HA 0.081 4.570 4.470 0.031 0.000 0.216 305 S C 0.805 175.423 174.600 0.030 0.000 0.987 305 S CA -0.587 57.596 58.200 -0.027 0.000 0.909 305 S CB -0.614 62.550 63.200 -0.060 0.000 0.781 305 S HN 0.664 nan 8.310 nan 0.000 0.521 306 H N 3.471 122.526 119.070 -0.026 0.000 2.897 306 H HA 0.087 4.659 4.556 0.026 0.000 0.347 306 H C 1.459 176.816 175.328 0.049 0.000 1.068 306 H CA 1.022 57.077 56.048 0.012 0.000 1.426 306 H CB 0.880 30.665 29.762 0.037 0.000 1.410 306 H HN 0.429 nan 8.280 nan 0.000 0.597 307 K N 3.225 123.642 120.400 0.027 0.000 2.280 307 K HA -0.112 4.226 4.320 0.031 0.000 0.202 307 K C -0.082 176.640 176.600 0.202 0.000 1.047 307 K CA 1.703 58.045 56.287 0.092 0.000 0.942 307 K CB 0.322 32.808 32.500 -0.023 0.000 0.739 307 K HN 0.458 nan 8.250 nan 0.000 0.457 308 D N 0.195 120.851 120.400 0.427 0.000 2.424 308 D HA -0.017 4.642 4.640 0.031 0.000 0.220 308 D C -0.632 175.628 176.300 -0.068 0.000 1.150 308 D CA -0.339 53.717 54.000 0.093 0.000 0.831 308 D CB -0.121 40.672 40.800 -0.010 0.000 0.981 308 D HN 0.178 nan 8.370 nan 0.000 0.500 309 Y N 3.669 123.913 120.300 -0.093 0.000 2.805 309 Y HA -0.001 4.566 4.550 0.028 0.000 0.331 309 Y C -1.271 174.413 175.900 -0.360 0.000 1.241 309 Y CA -1.162 56.776 58.100 -0.270 0.000 1.546 309 Y CB 0.959 39.265 38.460 -0.256 0.000 1.248 309 Y HN -0.051 nan 8.280 nan 0.000 0.559 310 P HA -0.074 nan 4.420 nan 0.000 0.235 310 P C 0.300 177.168 177.300 -0.721 0.000 1.177 310 P CA 1.010 63.592 63.100 -0.863 0.000 0.785 310 P CB 0.136 31.301 31.700 -0.891 0.000 0.885 311 F N -1.013 118.443 119.950 -0.823 0.000 2.664 311 F HA 0.185 4.735 4.527 0.037 0.000 0.301 311 F C 2.015 177.799 175.800 -0.026 0.000 1.126 311 F CA -0.315 57.473 58.000 -0.353 0.000 1.373 311 F CB -1.125 37.705 39.000 -0.284 0.000 1.042 311 F HN 0.014 nan 8.300 nan 0.000 0.535 312 H N -0.499 118.724 119.070 0.256 0.000 2.465 312 H HA 0.102 4.676 4.556 0.030 0.000 0.289 312 H C 0.993 176.411 175.328 0.149 0.000 1.022 312 H CA 0.511 56.704 56.048 0.241 0.000 1.340 312 H CB 0.192 30.078 29.762 0.207 0.000 1.437 312 H HN 0.109 nan 8.280 nan 0.000 0.539 313 E N 1.265 121.587 120.200 0.203 0.000 2.404 313 E HA -0.056 4.313 4.350 0.031 0.000 0.261 313 E C 1.281 177.984 176.600 0.172 0.000 1.074 313 E CA -0.029 56.446 56.400 0.124 0.000 0.917 313 E CB 1.224 30.922 29.700 -0.003 0.000 0.965 313 E HN 0.380 nan 8.360 nan 0.000 0.433 314 E N 1.182 121.500 120.200 0.196 0.000 2.110 314 E HA -0.143 4.226 4.350 0.031 0.000 0.193 314 E C 0.178 177.006 176.600 0.380 0.000 0.988 314 E CA 1.097 57.659 56.400 0.271 0.000 0.804 314 E CB 0.164 30.051 29.700 0.312 0.000 0.745 314 E HN 0.383 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.025 119.950 0.126 0.000 2.286 315 F HA 0.000 4.548 4.527 0.035 0.000 0.279 315 F CA 0.000 58.072 58.000 0.120 0.000 1.383 315 F CB 0.000 39.018 39.000 0.030 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574